(3S)-3,7-dimethyl-1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oct-6-en-1-ol

C20H36O2 — CID 71201340

IUPAC(3S)-3,7-dimethyl-1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oct-6-en-1-ol
SMILESCC(C)=CCC[C@H](C)CC(O)OC(C)(C)[C@H]1CC=C(C)CC1
InChIInChI=1S/C20H36O2/c1-15(2)8-7-9-17(4)14-19(21)22-20(5,6)18-12-10-16(3)11-13-18/h8,10,17-19,21H,7,9,11-14H2,1-6H3/t17-,18-,19?/m0/s1
InChIKeyWBSCBHZWFQFXJF-ADUPEVMXSA-N
MW308.51 g/mol
LogP5.62
Rot. Bonds8

About (3S)-3,7-dimethyl-1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oct-6-en-1-ol

(3S)-3,7-dimethyl-1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oct-6-en-1-ol (PubChem CID 71201340) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is (3S)-3,7-dimethyl-1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oct-6-en-1-ol.

Molecular Properties

Compound Name(3S)-3,7-dimethyl-1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oct-6-en-1-ol
PubChem CID71201340
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name(3S)-3,7-dimethyl-1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oct-6-en-1-ol
SMILESCC(C)=CCC[C@H](C)CC(O)OC(C)(C)[C@H]1CC=C(C)CC1
InChIInChI=1S/C20H36O2/c1-15(2)8-7-9-17(4)14-19(21)22-20(5,6)18-12-10-16(3)11-13-18/h8,10,17-19,21H,7,9,11-14H2,1-6H3/t17-,18-,19?/m0/s1
InChIKeyWBSCBHZWFQFXJF-ADUPEVMXSA-N
XLogP5.62
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3,7-dimethyl-1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oct-6-en-1-ol?
The IUPAC name of (3S)-3,7-dimethyl-1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oct-6-en-1-ol (CID 71201340) is (3S)-3,7-dimethyl-1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oct-6-en-1-ol.
What is the SMILES notation for (3S)-3,7-dimethyl-1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oct-6-en-1-ol?
The canonical SMILES for (3S)-3,7-dimethyl-1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oct-6-en-1-ol is CC(C)=CCC[C@H](C)CC(O)OC(C)(C)[C@H]1CC=C(C)CC1.
What is the InChIKey of (3S)-3,7-dimethyl-1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oct-6-en-1-ol?
The InChIKey is WBSCBHZWFQFXJF-ADUPEVMXSA-N. The full InChI is InChI=1S/C20H36O2/c1-15(2)8-7-9-17(4)14-19(21)22-20(5,6)18-12-10-16(3)11-13-18/h8,10,17-19,21H,7,9,11-14H2,1-6H3/t17-,18-,19?/m0/s1.
What are the key properties of (3S)-3,7-dimethyl-1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oct-6-en-1-ol?
(3S)-3,7-dimethyl-1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oct-6-en-1-ol has a molecular weight of 308.51 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,7-dimethyl-1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oct-6-en-1-ol is sourced from PubChem (CID 71201340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).