(1S,4E,9R,11S)-4,11-dimethyl-8-methylidene-11-(4-methylpent-3-enyl)bicyclo[7.2.0]undec-4-ene

C20H32 — CID 163285723

IUPAC(1S,4E,9R,11S)-4,11-dimethyl-8-methylidene-11-(4-methylpent-3-enyl)bicyclo[7.2.0]undec-4-ene
SMILESC=C1CC/C=C(\C)CC[C@H]2[C@H]1C[C@]2(C)CCC=C(C)C
InChIInChI=1S/C20H32/c1-15(2)8-7-13-20(5)14-18-17(4)10-6-9-16(3)11-12-19(18)20/h8-9,18-19H,4,6-7,10-14H2,1-3,5H3/b16-9+/t18-,19-,20-/m0/s1
InChIKeyZMOFGHYLDNTJKF-JGSSICMWSA-N
MW272.48 g/mol
LogP6.45
Rot. Bonds3

About (1S,4E,9R,11S)-4,11-dimethyl-8-methylidene-11-(4-methylpent-3-enyl)bicyclo[7.2.0]undec-4-ene

(1S,4E,9R,11S)-4,11-dimethyl-8-methylidene-11-(4-methylpent-3-enyl)bicyclo[7.2.0]undec-4-ene (PubChem CID 163285723) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is (1S,4E,9R,11S)-4,11-dimethyl-8-methylidene-11-(4-methylpent-3-enyl)bicyclo[7.2.0]undec-4-ene.

Molecular Properties

Compound Name(1S,4E,9R,11S)-4,11-dimethyl-8-methylidene-11-(4-methylpent-3-enyl)bicyclo[7.2.0]undec-4-ene
PubChem CID163285723
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name(1S,4E,9R,11S)-4,11-dimethyl-8-methylidene-11-(4-methylpent-3-enyl)bicyclo[7.2.0]undec-4-ene
SMILESC=C1CC/C=C(\C)CC[C@H]2[C@H]1C[C@]2(C)CCC=C(C)C
InChIInChI=1S/C20H32/c1-15(2)8-7-13-20(5)14-18-17(4)10-6-9-16(3)11-12-19(18)20/h8-9,18-19H,4,6-7,10-14H2,1-3,5H3/b16-9+/t18-,19-,20-/m0/s1
InChIKeyZMOFGHYLDNTJKF-JGSSICMWSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 56.45
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 (1S,4E,9R,11S)-4,11-dimethyl-8-methylidene-11-(4-methylpent-3-enyl)bicyclo[7.2.0]undec-4-ene?
The IUPAC name of (1S,4E,9R,11S)-4,11-dimethyl-8-methylidene-11-(4-methylpent-3-enyl)bicyclo[7.2.0]undec-4-ene (CID 163285723) is (1S,4E,9R,11S)-4,11-dimethyl-8-methylidene-11-(4-methylpent-3-enyl)bicyclo[7.2.0]undec-4-ene.
What is the SMILES notation for (1S,4E,9R,11S)-4,11-dimethyl-8-methylidene-11-(4-methylpent-3-enyl)bicyclo[7.2.0]undec-4-ene?
The canonical SMILES for (1S,4E,9R,11S)-4,11-dimethyl-8-methylidene-11-(4-methylpent-3-enyl)bicyclo[7.2.0]undec-4-ene is C=C1CC/C=C(\C)CC[C@H]2[C@H]1C[C@]2(C)CCC=C(C)C.
What is the InChIKey of (1S,4E,9R,11S)-4,11-dimethyl-8-methylidene-11-(4-methylpent-3-enyl)bicyclo[7.2.0]undec-4-ene?
The InChIKey is ZMOFGHYLDNTJKF-JGSSICMWSA-N. The full InChI is InChI=1S/C20H32/c1-15(2)8-7-13-20(5)14-18-17(4)10-6-9-16(3)11-12-19(18)20/h8-9,18-19H,4,6-7,10-14H2,1-3,5H3/b16-9+/t18-,19-,20-/m0/s1.
What are the key properties of (1S,4E,9R,11S)-4,11-dimethyl-8-methylidene-11-(4-methylpent-3-enyl)bicyclo[7.2.0]undec-4-ene?
(1S,4E,9R,11S)-4,11-dimethyl-8-methylidene-11-(4-methylpent-3-enyl)bicyclo[7.2.0]undec-4-ene has a molecular weight of 272.48 g/mol, XLogP of 6.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,9R,11S)-4,11-dimethyl-8-methylidene-11-(4-methylpent-3-enyl)bicyclo[7.2.0]undec-4-ene is sourced from PubChem (CID 163285723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).