(1S,2S,5Z,10S)-2,5-dimethyl-9-methylidene-2-(4-methylpent-3-enyl)bicyclo[8.1.0]undec-5-ene

C20H32 — CID 11380276

IUPAC(1S,2S,5Z,10S)-2,5-dimethyl-9-methylidene-2-(4-methylpent-3-enyl)bicyclo[8.1.0]undec-5-ene
SMILESC=C1CC/C=C(/C)CC[C@](C)(CCC=C(C)C)[C@H]2C[C@H]12
InChIInChI=1S/C20H32/c1-15(2)8-7-12-20(5)13-11-16(3)9-6-10-17(4)18-14-19(18)20/h8-9,18-19H,4,6-7,10-14H2,1-3,5H3/b16-9-/t18-,19+,20+/m1/s1
InChIKeySLLJXDWDIIKACA-QFAUKOMESA-N
MW272.48 g/mol
LogP6.45
Rot. Bonds3

About (1S,2S,5Z,10S)-2,5-dimethyl-9-methylidene-2-(4-methylpent-3-enyl)bicyclo[8.1.0]undec-5-ene

(1S,2S,5Z,10S)-2,5-dimethyl-9-methylidene-2-(4-methylpent-3-enyl)bicyclo[8.1.0]undec-5-ene (PubChem CID 11380276) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is (1S,2S,5Z,10S)-2,5-dimethyl-9-methylidene-2-(4-methylpent-3-enyl)bicyclo[8.1.0]undec-5-ene.

Molecular Properties

Compound Name(1S,2S,5Z,10S)-2,5-dimethyl-9-methylidene-2-(4-methylpent-3-enyl)bicyclo[8.1.0]undec-5-ene
PubChem CID11380276
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name(1S,2S,5Z,10S)-2,5-dimethyl-9-methylidene-2-(4-methylpent-3-enyl)bicyclo[8.1.0]undec-5-ene
SMILESC=C1CC/C=C(/C)CC[C@](C)(CCC=C(C)C)[C@H]2C[C@H]12
InChIInChI=1S/C20H32/c1-15(2)8-7-12-20(5)13-11-16(3)9-6-10-17(4)18-14-19(18)20/h8-9,18-19H,4,6-7,10-14H2,1-3,5H3/b16-9-/t18-,19+,20+/m1/s1
InChIKeySLLJXDWDIIKACA-QFAUKOMESA-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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Related Compounds

3-Carene
CID 26049
(+)-3-Carene
CID 443156
(-)-3-Carene
CID 442461
2-Carene, (+)-
CID 78249
alpha-Thujene
CID 17868
2-Carene
CID 79044
(+)-Taxadiene
CID 443484
Casbene
CID 5280437
Bicyclogermacrene
CID 13894537
(2Z,6Z)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene
CID 21159022
Sesquithujene
CID 25147318
(1S,5S)-2-Methyl-5-((R)-6-methylhept-5-en-2-yl)bicyclo[3.1.0]hex-2-ene
CID 53439065

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5Z,10S)-2,5-dimethyl-9-methylidene-2-(4-methylpent-3-enyl)bicyclo[8.1.0]undec-5-ene?
The IUPAC name of (1S,2S,5Z,10S)-2,5-dimethyl-9-methylidene-2-(4-methylpent-3-enyl)bicyclo[8.1.0]undec-5-ene (CID 11380276) is (1S,2S,5Z,10S)-2,5-dimethyl-9-methylidene-2-(4-methylpent-3-enyl)bicyclo[8.1.0]undec-5-ene.
What is the SMILES notation for (1S,2S,5Z,10S)-2,5-dimethyl-9-methylidene-2-(4-methylpent-3-enyl)bicyclo[8.1.0]undec-5-ene?
The canonical SMILES for (1S,2S,5Z,10S)-2,5-dimethyl-9-methylidene-2-(4-methylpent-3-enyl)bicyclo[8.1.0]undec-5-ene is C=C1CC/C=C(/C)CC[C@](C)(CCC=C(C)C)[C@H]2C[C@H]12.
What is the InChIKey of (1S,2S,5Z,10S)-2,5-dimethyl-9-methylidene-2-(4-methylpent-3-enyl)bicyclo[8.1.0]undec-5-ene?
The InChIKey is SLLJXDWDIIKACA-QFAUKOMESA-N. The full InChI is InChI=1S/C20H32/c1-15(2)8-7-12-20(5)13-11-16(3)9-6-10-17(4)18-14-19(18)20/h8-9,18-19H,4,6-7,10-14H2,1-3,5H3/b16-9-/t18-,19+,20+/m1/s1.
What are the key properties of (1S,2S,5Z,10S)-2,5-dimethyl-9-methylidene-2-(4-methylpent-3-enyl)bicyclo[8.1.0]undec-5-ene?
(1S,2S,5Z,10S)-2,5-dimethyl-9-methylidene-2-(4-methylpent-3-enyl)bicyclo[8.1.0]undec-5-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,2S,5Z,10S)-2,5-dimethyl-9-methylidene-2-(4-methylpent-3-enyl)bicyclo[8.1.0]undec-5-ene is sourced from PubChem (CID 11380276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).