[(1R,6S,7R)-3,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[4.1.0]hept-2-enyl] acetate

C17H26O2 — CID 11737109

IUPAC[(1R,6S,7R)-3,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[4.1.0]hept-2-enyl] acetate
SMILESCC(=O)OC1=C(C)CC[C@H]2[C@@H]1[C@]2(C)CCC=C(C)C
InChIInChI=1S/C17H26O2/c1-11(2)7-6-10-17(5)14-9-8-12(3)16(15(14)17)19-13(4)18/h7,14-15H,6,8-10H2,1-5H3/t14-,15-,17+/m0/s1
InChIKeyBTCVXPCRPVSCEC-YQQAZPJKSA-N
MW262.39 g/mol
LogP4.62
Rot. Bonds4

About [(1R,6S,7R)-3,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[4.1.0]hept-2-enyl] acetate

[(1R,6S,7R)-3,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[4.1.0]hept-2-enyl] acetate (PubChem CID 11737109) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is [(1R,6S,7R)-3,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[4.1.0]hept-2-enyl] acetate.

Molecular Properties

Compound Name[(1R,6S,7R)-3,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[4.1.0]hept-2-enyl] acetate
PubChem CID11737109
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name[(1R,6S,7R)-3,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[4.1.0]hept-2-enyl] acetate
SMILESCC(=O)OC1=C(C)CC[C@H]2[C@@H]1[C@]2(C)CCC=C(C)C
InChIInChI=1S/C17H26O2/c1-11(2)7-6-10-17(5)14-9-8-12(3)16(15(14)17)19-13(4)18/h7,14-15H,6,8-10H2,1-5H3/t14-,15-,17+/m0/s1
InChIKeyBTCVXPCRPVSCEC-YQQAZPJKSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R,6R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 15240825
(1R,2Z,6Z,10S,11R)-3,7,11-trimethyl-11-(4-methylpent-3-enyl)bicyclo[8.1.0]undeca-2,6-diene
CID 171666172
(1S,5R)-6-methyl-6-(4-methylpent-3-enyl)-3-oxabicyclo[3.1.0]hexane
CID 101410501
[(1S,3R,4S,5E,8Z,10S,11R)-4-hydroxy-4,8,11-trimethyl-11-(4-methylpent-3-enyl)-7-oxo-3-bicyclo[8.1.0]undeca-5,8-dienyl] acetate
CID 23247440
(4R,5R)-3-acetyl-4,5-dimethyl-4-(4-methylpent-3-enyl)oxolan-2-one
CID 10879182
[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate
CID 12624048
1,7,7a-trimethyl-1-(4-methylpent-3-enyl)-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
CID 71447340
1,4,7-trimethyl-1-(4-methylpent-3-enyl)-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 85159507
(1S,1aR,4R,4aS,7R,7aS,7bR)-1,4,7-trimethyl-1-(4-methylpent-3-enyl)-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 10494901
ethyl 2-acetyloxy-3-(3-methylbut-2-enyl)cyclohexene-1-carboxylate
CID 11822021
cis-(1R,2R)-2-(iodomethyl)-1-methyl-1-(4-methylpent-3-enyl)cyclopropane
CID 102318246
[(E)-2-methyl-5-[(1S,5S,6S)-6-methyl-2-methylidene-6-bicyclo[3.1.1]heptanyl]pent-2-enyl] acetate
CID 162848557

Frequently Asked Questions

What is the IUPAC name of [(1R,6S,7R)-3,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[4.1.0]hept-2-enyl] acetate?
The IUPAC name of [(1R,6S,7R)-3,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[4.1.0]hept-2-enyl] acetate (CID 11737109) is [(1R,6S,7R)-3,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[4.1.0]hept-2-enyl] acetate.
What is the SMILES notation for [(1R,6S,7R)-3,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[4.1.0]hept-2-enyl] acetate?
The canonical SMILES for [(1R,6S,7R)-3,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[4.1.0]hept-2-enyl] acetate is CC(=O)OC1=C(C)CC[C@H]2[C@@H]1[C@]2(C)CCC=C(C)C.
What is the InChIKey of [(1R,6S,7R)-3,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[4.1.0]hept-2-enyl] acetate?
The InChIKey is BTCVXPCRPVSCEC-YQQAZPJKSA-N. The full InChI is InChI=1S/C17H26O2/c1-11(2)7-6-10-17(5)14-9-8-12(3)16(15(14)17)19-13(4)18/h7,14-15H,6,8-10H2,1-5H3/t14-,15-,17+/m0/s1.
What are the key properties of [(1R,6S,7R)-3,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[4.1.0]hept-2-enyl] acetate?
[(1R,6S,7R)-3,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[4.1.0]hept-2-enyl] acetate has a molecular weight of 262.39 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S,7R)-3,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[4.1.0]hept-2-enyl] acetate is sourced from PubChem (CID 11737109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).