[4-(3-acetyloxy-3-methylpent-4-enyl)-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate

C24H38O4 — CID 4615087

IUPAC[4-(3-acetyloxy-3-methylpent-4-enyl)-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
SMILESC=CC(C)(CCC1C(=C)CC(OC(C)=O)C2C(C)(C)CCCC12C)OC(C)=O
InChIInChI=1S/C24H38O4/c1-9-23(7,28-18(4)26)14-11-19-16(2)15-20(27-17(3)25)21-22(5,6)12-10-13-24(19,21)8/h9,19-21H,1-2,10-15H2,3-8H3
InChIKeyCFEOXVWJRPHLSF-UHFFFAOYSA-N
MW390.56 g/mol
LogP5.61
Rot. Bonds6

About [4-(3-acetyloxy-3-methylpent-4-enyl)-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate

[4-(3-acetyloxy-3-methylpent-4-enyl)-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate (PubChem CID 4615087) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is [4-(3-acetyloxy-3-methylpent-4-enyl)-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[4-(3-acetyloxy-3-methylpent-4-enyl)-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
PubChem CID4615087
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name[4-(3-acetyloxy-3-methylpent-4-enyl)-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
SMILESC=CC(C)(CCC1C(=C)CC(OC(C)=O)C2C(C)(C)CCCC12C)OC(C)=O
InChIInChI=1S/C24H38O4/c1-9-23(7,28-18(4)26)14-11-19-16(2)15-20(27-17(3)25)21-22(5,6)12-10-13-24(19,21)8/h9,19-21H,1-2,10-15H2,3-8H3
InChIKeyCFEOXVWJRPHLSF-UHFFFAOYSA-N
XLogP5.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [4-(3-acetyloxy-3-methylpent-4-enyl)-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The IUPAC name of [4-(3-acetyloxy-3-methylpent-4-enyl)-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate (CID 4615087) is [4-(3-acetyloxy-3-methylpent-4-enyl)-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate.
What is the SMILES notation for [4-(3-acetyloxy-3-methylpent-4-enyl)-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The canonical SMILES for [4-(3-acetyloxy-3-methylpent-4-enyl)-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate is C=CC(C)(CCC1C(=C)CC(OC(C)=O)C2C(C)(C)CCCC12C)OC(C)=O.
What is the InChIKey of [4-(3-acetyloxy-3-methylpent-4-enyl)-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The InChIKey is CFEOXVWJRPHLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-9-23(7,28-18(4)26)14-11-19-16(2)15-20(27-17(3)25)21-22(5,6)12-10-13-24(19,21)8/h9,19-21H,1-2,10-15H2,3-8H3.
What are the key properties of [4-(3-acetyloxy-3-methylpent-4-enyl)-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
[4-(3-acetyloxy-3-methylpent-4-enyl)-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate has a molecular weight of 390.56 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-acetyloxy-3-methylpent-4-enyl)-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate is sourced from PubChem (CID 4615087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).