(1R,2E,6Z,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene

C20H32 — CID 6450251

IUPAC(1R,2E,6Z,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene
SMILESC/C1=C/CC/C(C)=C/[C@@H]2[C@H](CC/C(C)=C/CC1)C2(C)C
InChIInChI=1S/C20H32/c1-15-8-6-10-16(2)12-13-18-19(20(18,4)5)14-17(3)11-7-9-15/h9-10,14,18-19H,6-8,11-13H2,1-5H3/b15-9-,16-10+,17-14+/t18-,19+/m0/s1
InChIKeyZJMVJDFTNPZVMB-SBRTTWDPSA-N
MW272.48 g/mol
LogP6.45
Rot. Bonds

About (1R,2E,6Z,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene

(1R,2E,6Z,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene (PubChem CID 6450251) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is (1R,2E,6Z,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene.

Molecular Properties

Compound Name(1R,2E,6Z,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene
PubChem CID6450251
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name(1R,2E,6Z,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene
SMILESC/C1=C/CC/C(C)=C/[C@@H]2[C@H](CC/C(C)=C/CC1)C2(C)C
InChIInChI=1S/C20H32/c1-15-8-6-10-16(2)12-13-18-19(20(18,4)5)14-17(3)11-7-9-15/h9-10,14,18-19H,6-8,11-13H2,1-5H3/b15-9-,16-10+,17-14+/t18-,19+/m0/s1
InChIKeyZJMVJDFTNPZVMB-SBRTTWDPSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
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
Elemene
CID 12309449
Cyclohexene, 4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-, (3R-trans)-
CID 89316
(-)-3-Carene
CID 442461
2-Carene, (+)-
CID 78249
alpha-Thujene
CID 17868
alpha-Camphorene
CID 101750
2-Carene
CID 79044
gamma-HIMACHALENE
CID 577062
beta-Himachalene
CID 11586487
Bicyclogermacrene
CID 13894537

Frequently Asked Questions

What is the IUPAC name of (1R,2E,6Z,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene?
The IUPAC name of (1R,2E,6Z,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene (CID 6450251) is (1R,2E,6Z,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene.
What is the SMILES notation for (1R,2E,6Z,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene?
The canonical SMILES for (1R,2E,6Z,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene is C/C1=C/CC/C(C)=C/[C@@H]2[C@H](CC/C(C)=C/CC1)C2(C)C.
What is the InChIKey of (1R,2E,6Z,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene?
The InChIKey is ZJMVJDFTNPZVMB-SBRTTWDPSA-N. The full InChI is InChI=1S/C20H32/c1-15-8-6-10-16(2)12-13-18-19(20(18,4)5)14-17(3)11-7-9-15/h9-10,14,18-19H,6-8,11-13H2,1-5H3/b15-9-,16-10+,17-14+/t18-,19+/m0/s1.
What are the key properties of (1R,2E,6Z,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene?
(1R,2E,6Z,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene has a molecular weight of 272.48 g/mol, XLogP of 6.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,6Z,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene is sourced from PubChem (CID 6450251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).