(E,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol

C15H22O — CID 7312693

IUPAC(E,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol
SMILESC#C[C@](C)(O)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C15H22O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h1,9,11,16H,7-8,10H2,2-5H3/b11-9+/t15-/m0/s1
InChIKeyNDGRVUREWSEVSY-GDXASINISA-N
MW218.34 g/mol
LogP3.45
Rot. Bonds2

About (E,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol

(E,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol (PubChem CID 7312693) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (E,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol.

Molecular Properties

Compound Name(E,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol
PubChem CID7312693
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(E,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol
SMILESC#C[C@](C)(O)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C15H22O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h1,9,11,16H,7-8,10H2,2-5H3/b11-9+/t15-/m0/s1
InChIKeyNDGRVUREWSEVSY-GDXASINISA-N
XLogP3.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol with MolForge

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Related Compounds

(Z)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol
CID 10632627
(Z,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-5-yn-3-ol
CID 98565733
3-methyl-1-(2,3,3-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol
CID 175497328
3-methyl-5-phenyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol
CID 85152034
(1E,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-ol
CID 86310428
2-[(E)-3-(2-methoxypropan-2-yloxy)-3-methylpent-1-en-4-ynyl]-1,3,3-trimethylcyclohexene
CID 58077901
1-chloro-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-ol
CID 90964728
1-ethynyl-3-[(E)-3-hydroxy-3-methylpent-1-en-4-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol
CID 10901310
(1E,4E)-3-methyl-1-(4-methylphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-ol
CID 100973619
(E)-2-pyridin-4-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
CID 162398954
3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-ol
CID 590095
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031

Frequently Asked Questions

What is the IUPAC name of (E,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol?
The IUPAC name of (E,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol (CID 7312693) is (E,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol.
What is the SMILES notation for (E,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol?
The canonical SMILES for (E,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol is C#C[C@](C)(O)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of (E,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol?
The InChIKey is NDGRVUREWSEVSY-GDXASINISA-N. The full InChI is InChI=1S/C15H22O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h1,9,11,16H,7-8,10H2,2-5H3/b11-9+/t15-/m0/s1.
What are the key properties of (E,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol?
(E,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol has a molecular weight of 218.34 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol is sourced from PubChem (CID 7312693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).