[(2S)-6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] acetate

C17H28O2 — CID 6708663

IUPAC[(2S)-6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] acetate
SMILESCC(=O)O[C@@](C)(CCC=C(C)C)C1CC=C(C)CC1
InChIInChI=1S/C17H28O2/c1-13(2)7-6-12-17(5,19-15(4)18)16-10-8-14(3)9-11-16/h7-8,16H,6,9-12H2,1-5H3/t16?,17-/m0/s1
InChIKeyRQYNNIWGGJJGDH-DJNXLDHESA-N
MW264.41 g/mol
LogP4.80
Rot. Bonds5

About [(2S)-6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] acetate

[(2S)-6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] acetate (PubChem CID 6708663) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is [(2S)-6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] acetate
PubChem CID6708663
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name[(2S)-6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] acetate
SMILESCC(=O)O[C@@](C)(CCC=C(C)C)C1CC=C(C)CC1
InChIInChI=1S/C17H28O2/c1-13(2)7-6-12-17(5,19-15(4)18)16-10-8-14(3)9-11-16/h7-8,16H,6,9-12H2,1-5H3/t16?,17-/m0/s1
InChIKeyRQYNNIWGGJJGDH-DJNXLDHESA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.80
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

Terpinyl propionate
CID 62328
alpha-Terpinyl acetate
CID 111037
Terpinyl isobutyrate
CID 522673
1-p-Menthen-9-yl acetate
CID 527144
alpha-Terpinyl butyrate
CID 578423
Terpinyl formate
CID 16537
Terpinyl isovalerate
CID 585911
Terpinene 4-acetate
CID 20960
alpha-Terpinyl acetate, (+)-
CID 11469649
alpha-Terpinyl acetate, (-)-
CID 93317
3-Cyclohexene-1-methanol, 3,5-dimethyl-, 1-acetate
CID 106748
3-Cyclohexene-1-methanol, 2,4-dimethyl-, 1-acetate
CID 106749

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] acetate?
The IUPAC name of [(2S)-6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] acetate (CID 6708663) is [(2S)-6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] acetate.
What is the SMILES notation for [(2S)-6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] acetate?
The canonical SMILES for [(2S)-6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] acetate is CC(=O)O[C@@](C)(CCC=C(C)C)C1CC=C(C)CC1.
What is the InChIKey of [(2S)-6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] acetate?
The InChIKey is RQYNNIWGGJJGDH-DJNXLDHESA-N. The full InChI is InChI=1S/C17H28O2/c1-13(2)7-6-12-17(5,19-15(4)18)16-10-8-14(3)9-11-16/h7-8,16H,6,9-12H2,1-5H3/t16?,17-/m0/s1.
What are the key properties of [(2S)-6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] acetate?
[(2S)-6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] acetate has a molecular weight of 264.41 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] acetate is sourced from PubChem (CID 6708663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).