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

C17H26O2 — CID 163193055

IUPAC[(4S,6E)-2-methyl-6-(4-methylcyclohex-3-en-1-ylidene)hept-2-en-4-yl] acetate
SMILESCC(=O)O[C@H](C=C(C)C)C/C(C)=C1/CC=C(C)CC1
InChIInChI=1S/C17H26O2/c1-12(2)10-17(19-15(5)18)11-14(4)16-8-6-13(3)7-9-16/h6,10,17H,7-9,11H2,1-5H3/b16-14-/t17-/m1/s1
InChIKeyJDDQDMUSABHSGX-YHKKIHSWSA-N
MW262.39 g/mol
LogP4.72
Rot. Bonds4

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

[(4S,6E)-2-methyl-6-(4-methylcyclohex-3-en-1-ylidene)hept-2-en-4-yl] acetate (PubChem CID 163193055) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is [(4S,6E)-2-methyl-6-(4-methylcyclohex-3-en-1-ylidene)hept-2-en-4-yl] acetate.

Molecular Properties

Compound Name[(4S,6E)-2-methyl-6-(4-methylcyclohex-3-en-1-ylidene)hept-2-en-4-yl] acetate
PubChem CID163193055
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name[(4S,6E)-2-methyl-6-(4-methylcyclohex-3-en-1-ylidene)hept-2-en-4-yl] acetate
SMILESCC(=O)O[C@H](C=C(C)C)C/C(C)=C1/CC=C(C)CC1
InChIInChI=1S/C17H26O2/c1-12(2)10-17(19-15(5)18)11-14(4)16-8-6-13(3)7-9-16/h6,10,17H,7-9,11H2,1-5H3/b16-14-/t17-/m1/s1
InChIKeyJDDQDMUSABHSGX-YHKKIHSWSA-N
XLogP4.72
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 ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,6E)-2-methyl-6-(4-methylcyclohex-3-en-1-ylidene)hept-2-en-4-yl] acetate?
The IUPAC name of [(4S,6E)-2-methyl-6-(4-methylcyclohex-3-en-1-ylidene)hept-2-en-4-yl] acetate (CID 163193055) is [(4S,6E)-2-methyl-6-(4-methylcyclohex-3-en-1-ylidene)hept-2-en-4-yl] acetate.
What is the SMILES notation for [(4S,6E)-2-methyl-6-(4-methylcyclohex-3-en-1-ylidene)hept-2-en-4-yl] acetate?
The canonical SMILES for [(4S,6E)-2-methyl-6-(4-methylcyclohex-3-en-1-ylidene)hept-2-en-4-yl] acetate is CC(=O)O[C@H](C=C(C)C)C/C(C)=C1/CC=C(C)CC1.
What is the InChIKey of [(4S,6E)-2-methyl-6-(4-methylcyclohex-3-en-1-ylidene)hept-2-en-4-yl] acetate?
The InChIKey is JDDQDMUSABHSGX-YHKKIHSWSA-N. The full InChI is InChI=1S/C17H26O2/c1-12(2)10-17(19-15(5)18)11-14(4)16-8-6-13(3)7-9-16/h6,10,17H,7-9,11H2,1-5H3/b16-14-/t17-/m1/s1.
What are the key properties of [(4S,6E)-2-methyl-6-(4-methylcyclohex-3-en-1-ylidene)hept-2-en-4-yl] acetate?
[(4S,6E)-2-methyl-6-(4-methylcyclohex-3-en-1-ylidene)hept-2-en-4-yl] acetate has a molecular weight of 262.39 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6E)-2-methyl-6-(4-methylcyclohex-3-en-1-ylidene)hept-2-en-4-yl] acetate is sourced from PubChem (CID 163193055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).