6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhexa-3,5-dien-2-ol

C19H30O — CID 162956867

IUPAC6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhexa-3,5-dien-2-ol
SMILESC=C[C@@]1(C)CC[C@H](C=CC=CC(C)(C)O)C[C@@H]1C(=C)C
InChIInChI=1S/C19H30O/c1-7-19(6)13-11-16(14-17(19)15(2)3)10-8-9-12-18(4,5)20/h7-10,12,16-17,20H,1-2,11,13-14H2,3-6H3/t16-,17+,19-/m0/s1
InChIKeyQQDBPPOZJJEGCO-SCTDSRPQSA-N
MW274.45 g/mol
LogP5.05
Rot. Bonds5

About 6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhexa-3,5-dien-2-ol

6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhexa-3,5-dien-2-ol (PubChem CID 162956867) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is 6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhexa-3,5-dien-2-ol.

Molecular Properties

Compound Name6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhexa-3,5-dien-2-ol
PubChem CID162956867
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhexa-3,5-dien-2-ol
SMILESC=C[C@@]1(C)CC[C@H](C=CC=CC(C)(C)O)C[C@@H]1C(=C)C
InChIInChI=1S/C19H30O/c1-7-19(6)13-11-16(14-17(19)15(2)3)10-8-9-12-18(4,5)20/h7-10,12,16-17,20H,1-2,11,13-14H2,3-6H3/t16-,17+,19-/m0/s1
InChIKeyQQDBPPOZJJEGCO-SCTDSRPQSA-N
XLogP5.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.45
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhexa-3,5-dien-2-ol?
The IUPAC name of 6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhexa-3,5-dien-2-ol (CID 162956867) is 6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhexa-3,5-dien-2-ol.
What is the SMILES notation for 6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhexa-3,5-dien-2-ol?
The canonical SMILES for 6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhexa-3,5-dien-2-ol is C=C[C@@]1(C)CC[C@H](C=CC=CC(C)(C)O)C[C@@H]1C(=C)C.
What is the InChIKey of 6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhexa-3,5-dien-2-ol?
The InChIKey is QQDBPPOZJJEGCO-SCTDSRPQSA-N. The full InChI is InChI=1S/C19H30O/c1-7-19(6)13-11-16(14-17(19)15(2)3)10-8-9-12-18(4,5)20/h7-10,12,16-17,20H,1-2,11,13-14H2,3-6H3/t16-,17+,19-/m0/s1.
What are the key properties of 6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhexa-3,5-dien-2-ol?
6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhexa-3,5-dien-2-ol has a molecular weight of 274.45 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhexa-3,5-dien-2-ol is sourced from PubChem (CID 162956867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).