(E,3R,6S)-2,3,6,7-tetramethyloct-4-ene;(E,3S,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(E,3R,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(3R)-2,3,7-trimethyloctane;(6R)-2,6,7-trimethyloctan-2-ol

C58H120O3 — CID 158462965

IUPAC(E,3R,6S)-2,3,6,7-tetramethyloct-4-ene;(E,3S,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(E,3R,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(3R)-2,3,7-trimethyloctane;(6R)-2,6,7-trimethyloctan-2-ol
SMILESCC(C)CCC[C@@H](C)C(C)C.CC(C)[C@H](C)/C=C/[C@@H](C)C(C)(C)O.CC(C)[C@H](C)/C=C/[C@H](C)C(C)(C)O.CC(C)[C@H](C)/C=C/[C@H](C)C(C)C.CC(C)[C@H](C)CCCC(C)(C)O
InChIInChI=1S/2C12H24O.C12H24.C11H24O.C11H24/c2*1-9(2)10(3)7-8-11(4)12(5,6)13;1-9(2)11(5)7-8-12(6)10(3)4;1-9(2)10(3)7-6-8-11(4,5)12;1-9(2)7-6-8-11(5)10(3)4/h2*7-11,13H,1-6H3;7-12H,1-6H3;9-10,12H,6-8H2,1-5H3;9-11H,6-8H2,1-5H3/b3*8-7+;;/t10-,11+;10-,11-;11-,12+;10-;11-/m11.11/s1
InChIKeyHFKIENDGKZENQN-IKYIAVGMSA-N
MW865.59 g/mol
LogP17.93
Rot. Bonds22

About (E,3R,6S)-2,3,6,7-tetramethyloct-4-ene;(E,3S,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(E,3R,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(3R)-2,3,7-trimethyloctane;(6R)-2,6,7-trimethyloctan-2-ol

(E,3R,6S)-2,3,6,7-tetramethyloct-4-ene;(E,3S,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(E,3R,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(3R)-2,3,7-trimethyloctane;(6R)-2,6,7-trimethyloctan-2-ol (PubChem CID 158462965) has the molecular formula C58H120O3 and a molecular weight of 865.59 g/mol. Its IUPAC name is (E,3R,6S)-2,3,6,7-tetramethyloct-4-ene;(E,3S,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(E,3R,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(3R)-2,3,7-trimethyloctane;(6R)-2,6,7-trimethyloctan-2-ol.

Molecular Properties

Compound Name(E,3R,6S)-2,3,6,7-tetramethyloct-4-ene;(E,3S,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(E,3R,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(3R)-2,3,7-trimethyloctane;(6R)-2,6,7-trimethyloctan-2-ol
PubChem CID158462965
Molecular FormulaC58H120O3
Molecular Weight865.59 g/mol
Exact Mass864.92
IUPAC Name(E,3R,6S)-2,3,6,7-tetramethyloct-4-ene;(E,3S,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(E,3R,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(3R)-2,3,7-trimethyloctane;(6R)-2,6,7-trimethyloctan-2-ol
SMILESCC(C)CCC[C@@H](C)C(C)C.CC(C)[C@H](C)/C=C/[C@@H](C)C(C)(C)O.CC(C)[C@H](C)/C=C/[C@H](C)C(C)(C)O.CC(C)[C@H](C)/C=C/[C@H](C)C(C)C.CC(C)[C@H](C)CCCC(C)(C)O
InChIInChI=1S/2C12H24O.C12H24.C11H24O.C11H24/c2*1-9(2)10(3)7-8-11(4)12(5,6)13;1-9(2)11(5)7-8-12(6)10(3)4;1-9(2)10(3)7-6-8-11(4,5)12;1-9(2)7-6-8-11(5)10(3)4/h2*7-11,13H,1-6H3;7-12H,1-6H3;9-10,12H,6-8H2,1-5H3;9-11H,6-8H2,1-5H3/b3*8-7+;;/t10-,11+;10-,11-;11-,12+;10-;11-/m11.11/s1
InChIKeyHFKIENDGKZENQN-IKYIAVGMSA-N
XLogP17.93
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.59
LogP ≤ 517.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E,3R,6S)-2,3,6,7-tetramethyloct-4-ene;(E,3S,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(E,3R,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(3R)-2,3,7-trimethyloctane;(6R)-2,6,7-trimethyloctan-2-ol with MolForge

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Related Compounds

(3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 158798610
(3aR,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 158638014
(5R)-2,5,6-trimethylheptan-2-ol
CID 10176245
(6R)-2,6,8-trimethyl-7-propan-2-ylnonan-2-ol
CID 59038713
(3S,7R)-2,3,7,8-tetramethylnonane
CID 153439349
2,5-dimethylhexan-2-ol;ethene
CID 144803935
2,6-dimethyloct-7-en-2-ol;3,7-dimethyloct-1-en-3-ol
CID 174922668
(E,3R)-2,3,6-trimethyloct-4-en-2-ol
CID 90299782
2,6-dimethyldec-9-en-2-ol
CID 154162071
(E)-2,11-dimethyldodec-6-ene-2,11-diol
CID 87994195
2,3-dimethylhex-4-en-2-ol
CID 91446389
ethane;2,3,6,6,9-pentamethyldecane
CID 156735822

Frequently Asked Questions

What is the IUPAC name of (E,3R,6S)-2,3,6,7-tetramethyloct-4-ene;(E,3S,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(E,3R,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(3R)-2,3,7-trimethyloctane;(6R)-2,6,7-trimethyloctan-2-ol?
The IUPAC name of (E,3R,6S)-2,3,6,7-tetramethyloct-4-ene;(E,3S,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(E,3R,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(3R)-2,3,7-trimethyloctane;(6R)-2,6,7-trimethyloctan-2-ol (CID 158462965) is (E,3R,6S)-2,3,6,7-tetramethyloct-4-ene;(E,3S,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(E,3R,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(3R)-2,3,7-trimethyloctane;(6R)-2,6,7-trimethyloctan-2-ol.
What is the SMILES notation for (E,3R,6S)-2,3,6,7-tetramethyloct-4-ene;(E,3S,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(E,3R,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(3R)-2,3,7-trimethyloctane;(6R)-2,6,7-trimethyloctan-2-ol?
The canonical SMILES for (E,3R,6S)-2,3,6,7-tetramethyloct-4-ene;(E,3S,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(E,3R,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(3R)-2,3,7-trimethyloctane;(6R)-2,6,7-trimethyloctan-2-ol is CC(C)CCC[C@@H](C)C(C)C.CC(C)[C@H](C)/C=C/[C@@H](C)C(C)(C)O.CC(C)[C@H](C)/C=C/[C@H](C)C(C)(C)O.CC(C)[C@H](C)/C=C/[C@H](C)C(C)C.CC(C)[C@H](C)CCCC(C)(C)O.
What is the InChIKey of (E,3R,6S)-2,3,6,7-tetramethyloct-4-ene;(E,3S,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(E,3R,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(3R)-2,3,7-trimethyloctane;(6R)-2,6,7-trimethyloctan-2-ol?
The InChIKey is HFKIENDGKZENQN-IKYIAVGMSA-N. The full InChI is InChI=1S/2C12H24O.C12H24.C11H24O.C11H24/c2*1-9(2)10(3)7-8-11(4)12(5,6)13;1-9(2)11(5)7-8-12(6)10(3)4;1-9(2)10(3)7-6-8-11(4,5)12;1-9(2)7-6-8-11(5)10(3)4/h2*7-11,13H,1-6H3;7-12H,1-6H3;9-10,12H,6-8H2,1-5H3;9-11H,6-8H2,1-5H3/b3*8-7+;;/t10-,11+;10-,11-;11-,12+;10-;11-/m11.11/s1.
What are the key properties of (E,3R,6S)-2,3,6,7-tetramethyloct-4-ene;(E,3S,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(E,3R,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(3R)-2,3,7-trimethyloctane;(6R)-2,6,7-trimethyloctan-2-ol?
(E,3R,6S)-2,3,6,7-tetramethyloct-4-ene;(E,3S,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(E,3R,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(3R)-2,3,7-trimethyloctane;(6R)-2,6,7-trimethyloctan-2-ol has a molecular weight of 865.59 g/mol, XLogP of 17.93, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,6S)-2,3,6,7-tetramethyloct-4-ene;(E,3S,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(E,3R,6S)-2,3,6,7-tetramethyloct-4-en-2-ol;(3R)-2,3,7-trimethyloctane;(6R)-2,6,7-trimethyloctan-2-ol is sourced from PubChem (CID 158462965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).