(3S,5R)-2,3,5,6-tetramethyl-3-prop-2-enoxyheptane

C14H28O — CID 59926274

IUPAC(3S,5R)-2,3,5,6-tetramethyl-3-prop-2-enoxyheptane
SMILESC=CCO[C@@](C)(C[C@@H](C)C(C)C)C(C)C
InChIInChI=1S/C14H28O/c1-8-9-15-14(7,12(4)5)10-13(6)11(2)3/h8,11-13H,1,9-10H2,2-7H3/t13-,14+/m1/s1
InChIKeyYIRWTYQCSCGEHJ-KGLIPLIRSA-N
MW212.38 g/mol
LogP4.29
Rot. Bonds7

About (3S,5R)-2,3,5,6-tetramethyl-3-prop-2-enoxyheptane

(3S,5R)-2,3,5,6-tetramethyl-3-prop-2-enoxyheptane (PubChem CID 59926274) has the molecular formula C14H28O and a molecular weight of 212.38 g/mol. Its IUPAC name is (3S,5R)-2,3,5,6-tetramethyl-3-prop-2-enoxyheptane.

Molecular Properties

Compound Name(3S,5R)-2,3,5,6-tetramethyl-3-prop-2-enoxyheptane
PubChem CID59926274
Molecular FormulaC14H28O
Molecular Weight212.38 g/mol
Exact Mass212.21
IUPAC Name(3S,5R)-2,3,5,6-tetramethyl-3-prop-2-enoxyheptane
SMILESC=CCO[C@@](C)(C[C@@H](C)C(C)C)C(C)C
InChIInChI=1S/C14H28O/c1-8-9-15-14(7,12(4)5)10-13(6)11(2)3/h8,11-13H,1,9-10H2,2-7H3/t13-,14+/m1/s1
InChIKeyYIRWTYQCSCGEHJ-KGLIPLIRSA-N
XLogP4.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-5,6-dimethylhept-1-ene
CID 23385174
3,3,6,7,8-pentamethylnon-1-ene
CID 123898570
3,3-bis(prop-2-enoxy)penta-1,4-diene
CID 11769137
2-[[(1R)-1-chloro-1-prop-2-enoxyethyl]-propan-2-yloxyphosphoryl]oxypropane
CID 129387352
(4S,5R)-4-methyl-4-prop-2-enoxynona-1,8-dien-5-ol
CID 101079962
(4R,5R)-4-methyl-4,5-bis(prop-2-enoxy)nona-1,8-diene
CID 10562662
2,2,4-trimethyl-4-prop-2-enoxypentane
CID 118027020
2,4,5-trimethyl-2-sulfanyloxyhexane
CID 123823235
2-methyl-2-prop-2-enoxyhex-5-en-3-amine
CID 87299855
3-prop-2-enoxyheptane-2,3,5,6-tetrol
CID 91325280
CID 87270455
CID 87270455
2,3,5,5,6,7-hexamethylnonane
CID 91311352

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2,3,5,6-tetramethyl-3-prop-2-enoxyheptane?
The IUPAC name of (3S,5R)-2,3,5,6-tetramethyl-3-prop-2-enoxyheptane (CID 59926274) is (3S,5R)-2,3,5,6-tetramethyl-3-prop-2-enoxyheptane.
What is the SMILES notation for (3S,5R)-2,3,5,6-tetramethyl-3-prop-2-enoxyheptane?
The canonical SMILES for (3S,5R)-2,3,5,6-tetramethyl-3-prop-2-enoxyheptane is C=CCO[C@@](C)(C[C@@H](C)C(C)C)C(C)C.
What is the InChIKey of (3S,5R)-2,3,5,6-tetramethyl-3-prop-2-enoxyheptane?
The InChIKey is YIRWTYQCSCGEHJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H28O/c1-8-9-15-14(7,12(4)5)10-13(6)11(2)3/h8,11-13H,1,9-10H2,2-7H3/t13-,14+/m1/s1.
What are the key properties of (3S,5R)-2,3,5,6-tetramethyl-3-prop-2-enoxyheptane?
(3S,5R)-2,3,5,6-tetramethyl-3-prop-2-enoxyheptane has a molecular weight of 212.38 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2,3,5,6-tetramethyl-3-prop-2-enoxyheptane is sourced from PubChem (CID 59926274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).