[(1S)-4-methyl-1-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-en-1-yl] acetate

C17H26O2 — CID 102125310

IUPAC[(1S)-4-methyl-1-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-en-1-yl] acetate
SMILESC=C(CCC=C(C)C)[C@@]1(OC(C)=O)CC=C(C)CC1
InChIInChI=1S/C17H26O2/c1-13(2)7-6-8-15(4)17(19-16(5)18)11-9-14(3)10-12-17/h7,9H,4,6,8,10-12H2,1-3,5H3/t17-/m1/s1
InChIKeyZGRWWONUURVEQB-QGZVFWFLSA-N
MW262.39 g/mol
LogP4.72
Rot. Bonds5

About [(1S)-4-methyl-1-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-en-1-yl] acetate

[(1S)-4-methyl-1-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-en-1-yl] acetate (PubChem CID 102125310) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is [(1S)-4-methyl-1-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S)-4-methyl-1-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-en-1-yl] acetate
PubChem CID102125310
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name[(1S)-4-methyl-1-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-en-1-yl] acetate
SMILESC=C(CCC=C(C)C)[C@@]1(OC(C)=O)CC=C(C)CC1
InChIInChI=1S/C17H26O2/c1-13(2)7-6-8-15(4)17(19-16(5)18)11-9-14(3)10-12-17/h7,9H,4,6,8,10-12H2,1-3,5H3/t17-/m1/s1
InChIKeyZGRWWONUURVEQB-QGZVFWFLSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S)-4-methyl-1-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-en-1-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S)-4-methyl-1-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S)-4-methyl-1-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-en-1-yl] acetate (CID 102125310) is [(1S)-4-methyl-1-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S)-4-methyl-1-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S)-4-methyl-1-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-en-1-yl] acetate is C=C(CCC=C(C)C)[C@@]1(OC(C)=O)CC=C(C)CC1.
What is the InChIKey of [(1S)-4-methyl-1-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-en-1-yl] acetate?
The InChIKey is ZGRWWONUURVEQB-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H26O2/c1-13(2)7-6-8-15(4)17(19-16(5)18)11-9-14(3)10-12-17/h7,9H,4,6,8,10-12H2,1-3,5H3/t17-/m1/s1.
What are the key properties of [(1S)-4-methyl-1-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-en-1-yl] acetate?
[(1S)-4-methyl-1-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-en-1-yl] acetate has a molecular weight of 262.39 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-4-methyl-1-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 102125310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).