(1R,2R,4S)-1-ethenyl-1-methyl-4-[(2Z)-6-methylhepta-2,6-dien-2-yl]-2-prop-1-en-2-ylcyclohexane

C20H32 — CID 10754687

IUPAC(1R,2R,4S)-1-ethenyl-1-methyl-4-[(2Z)-6-methylhepta-2,6-dien-2-yl]-2-prop-1-en-2-ylcyclohexane
SMILESC=C[C@@]1(C)CC[C@H](/C(C)=C\CCC(=C)C)C[C@@H]1C(=C)C
InChIInChI=1S/C20H32/c1-8-20(7)13-12-18(14-19(20)16(4)5)17(6)11-9-10-15(2)3/h8,11,18-19H,1-2,4,9-10,12-14H2,3,5-7H3/b17-11-/t18-,19+,20-/m0/s1
InChIKeyDAGCNSBIYQRVRH-XEHYYXMLSA-N
MW272.48 g/mol
LogP6.47
Rot. Bonds6

About (1R,2R,4S)-1-ethenyl-1-methyl-4-[(2Z)-6-methylhepta-2,6-dien-2-yl]-2-prop-1-en-2-ylcyclohexane

(1R,2R,4S)-1-ethenyl-1-methyl-4-[(2Z)-6-methylhepta-2,6-dien-2-yl]-2-prop-1-en-2-ylcyclohexane (PubChem CID 10754687) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is (1R,2R,4S)-1-ethenyl-1-methyl-4-[(2Z)-6-methylhepta-2,6-dien-2-yl]-2-prop-1-en-2-ylcyclohexane.

Molecular Properties

Compound Name(1R,2R,4S)-1-ethenyl-1-methyl-4-[(2Z)-6-methylhepta-2,6-dien-2-yl]-2-prop-1-en-2-ylcyclohexane
PubChem CID10754687
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name(1R,2R,4S)-1-ethenyl-1-methyl-4-[(2Z)-6-methylhepta-2,6-dien-2-yl]-2-prop-1-en-2-ylcyclohexane
SMILESC=C[C@@]1(C)CC[C@H](/C(C)=C\CCC(=C)C)C[C@@H]1C(=C)C
InChIInChI=1S/C20H32/c1-8-20(7)13-12-18(14-19(20)16(4)5)17(6)11-9-10-15(2)3/h8,11,18-19H,1-2,4,9-10,12-14H2,3,5-7H3/b17-11-/t18-,19+,20-/m0/s1
InChIKeyDAGCNSBIYQRVRH-XEHYYXMLSA-N
XLogP6.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-1-ethenyl-1-methyl-4-[(2Z)-6-methylhepta-2,6-dien-2-yl]-2-prop-1-en-2-ylcyclohexane?
The IUPAC name of (1R,2R,4S)-1-ethenyl-1-methyl-4-[(2Z)-6-methylhepta-2,6-dien-2-yl]-2-prop-1-en-2-ylcyclohexane (CID 10754687) is (1R,2R,4S)-1-ethenyl-1-methyl-4-[(2Z)-6-methylhepta-2,6-dien-2-yl]-2-prop-1-en-2-ylcyclohexane.
What is the SMILES notation for (1R,2R,4S)-1-ethenyl-1-methyl-4-[(2Z)-6-methylhepta-2,6-dien-2-yl]-2-prop-1-en-2-ylcyclohexane?
The canonical SMILES for (1R,2R,4S)-1-ethenyl-1-methyl-4-[(2Z)-6-methylhepta-2,6-dien-2-yl]-2-prop-1-en-2-ylcyclohexane is C=C[C@@]1(C)CC[C@H](/C(C)=C\CCC(=C)C)C[C@@H]1C(=C)C.
What is the InChIKey of (1R,2R,4S)-1-ethenyl-1-methyl-4-[(2Z)-6-methylhepta-2,6-dien-2-yl]-2-prop-1-en-2-ylcyclohexane?
The InChIKey is DAGCNSBIYQRVRH-XEHYYXMLSA-N. The full InChI is InChI=1S/C20H32/c1-8-20(7)13-12-18(14-19(20)16(4)5)17(6)11-9-10-15(2)3/h8,11,18-19H,1-2,4,9-10,12-14H2,3,5-7H3/b17-11-/t18-,19+,20-/m0/s1.
What are the key properties of (1R,2R,4S)-1-ethenyl-1-methyl-4-[(2Z)-6-methylhepta-2,6-dien-2-yl]-2-prop-1-en-2-ylcyclohexane?
(1R,2R,4S)-1-ethenyl-1-methyl-4-[(2Z)-6-methylhepta-2,6-dien-2-yl]-2-prop-1-en-2-ylcyclohexane has a molecular weight of 272.48 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-1-ethenyl-1-methyl-4-[(2Z)-6-methylhepta-2,6-dien-2-yl]-2-prop-1-en-2-ylcyclohexane is sourced from PubChem (CID 10754687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).