[5-acetyloxy-2-cyclohept-2-en-1-yl-5-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-yl] acetate

C26H40O4 — CID 68980566

IUPAC[5-acetyloxy-2-cyclohept-2-en-1-yl-5-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-yl] acetate
SMILESCCCCCCC(C)(C)C1(OC(C)=O)C=CC(C2C=CCCCC2)=C(OC(C)=O)C1
InChIInChI=1S/C26H40O4/c1-6-7-8-13-17-25(4,5)26(30-21(3)28)18-16-23(24(19-26)29-20(2)27)22-14-11-9-10-12-15-22/h11,14,16,18,22H,6-10,12-13,15,17,19H2,1-5H3
InChIKeyRWLKPZCSWNWJED-UHFFFAOYSA-N
MW416.60 g/mol
LogP6.81
Rot. Bonds9

About [5-acetyloxy-2-cyclohept-2-en-1-yl-5-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-yl] acetate

[5-acetyloxy-2-cyclohept-2-en-1-yl-5-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-yl] acetate (PubChem CID 68980566) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is [5-acetyloxy-2-cyclohept-2-en-1-yl-5-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-yl] acetate.

Molecular Properties

Compound Name[5-acetyloxy-2-cyclohept-2-en-1-yl-5-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-yl] acetate
PubChem CID68980566
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name[5-acetyloxy-2-cyclohept-2-en-1-yl-5-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-yl] acetate
SMILESCCCCCCC(C)(C)C1(OC(C)=O)C=CC(C2C=CCCCC2)=C(OC(C)=O)C1
InChIInChI=1S/C26H40O4/c1-6-7-8-13-17-25(4,5)26(30-21(3)28)18-16-23(24(19-26)29-20(2)27)22-14-11-9-10-12-15-22/h11,14,16,18,22H,6-10,12-13,15,17,19H2,1-5H3
InChIKeyRWLKPZCSWNWJED-UHFFFAOYSA-N
XLogP6.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-2-cyclohept-2-en-1-yl-5-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-yl] acetate?
The IUPAC name of [5-acetyloxy-2-cyclohept-2-en-1-yl-5-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-yl] acetate (CID 68980566) is [5-acetyloxy-2-cyclohept-2-en-1-yl-5-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-yl] acetate.
What is the SMILES notation for [5-acetyloxy-2-cyclohept-2-en-1-yl-5-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-yl] acetate?
The canonical SMILES for [5-acetyloxy-2-cyclohept-2-en-1-yl-5-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-yl] acetate is CCCCCCC(C)(C)C1(OC(C)=O)C=CC(C2C=CCCCC2)=C(OC(C)=O)C1.
What is the InChIKey of [5-acetyloxy-2-cyclohept-2-en-1-yl-5-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-yl] acetate?
The InChIKey is RWLKPZCSWNWJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O4/c1-6-7-8-13-17-25(4,5)26(30-21(3)28)18-16-23(24(19-26)29-20(2)27)22-14-11-9-10-12-15-22/h11,14,16,18,22H,6-10,12-13,15,17,19H2,1-5H3.
What are the key properties of [5-acetyloxy-2-cyclohept-2-en-1-yl-5-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-yl] acetate?
[5-acetyloxy-2-cyclohept-2-en-1-yl-5-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-yl] acetate has a molecular weight of 416.60 g/mol, XLogP of 6.81, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-2-cyclohept-2-en-1-yl-5-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-yl] acetate is sourced from PubChem (CID 68980566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).