[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] acetate

C25H32O4 — CID 164565131

IUPAC[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] acetate
SMILESCC(=O)Oc1c(C)c(C(C)(C)/C=C(\C)CC(C)C)c(OC(C)=O)c2ccccc12
InChIInChI=1S/C25H32O4/c1-15(2)13-16(3)14-25(7,8)22-17(4)23(28-18(5)26)20-11-9-10-12-21(20)24(22)29-19(6)27/h9-12,14-15H,13H2,1-8H3/b16-14+
InChIKeyAXBFDYHQSJAKOQ-JQIJEIRASA-N
MW396.53 g/mol
LogP6.27
Rot. Bonds6

About [4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] acetate

[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] acetate (PubChem CID 164565131) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is [4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] acetate
PubChem CID164565131
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] acetate
SMILESCC(=O)Oc1c(C)c(C(C)(C)/C=C(\C)CC(C)C)c(OC(C)=O)c2ccccc12
InChIInChI=1S/C25H32O4/c1-15(2)13-16(3)14-25(7,8)22-17(4)23(28-18(5)26)20-11-9-10-12-21(20)24(22)29-19(6)27/h9-12,14-15H,13H2,1-8H3/b16-14+
InChIKeyAXBFDYHQSJAKOQ-JQIJEIRASA-N
XLogP6.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] acetate?
The IUPAC name of [4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] acetate (CID 164565131) is [4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] acetate.
What is the SMILES notation for [4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] acetate?
The canonical SMILES for [4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] acetate is CC(=O)Oc1c(C)c(C(C)(C)/C=C(\C)CC(C)C)c(OC(C)=O)c2ccccc12.
What is the InChIKey of [4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] acetate?
The InChIKey is AXBFDYHQSJAKOQ-JQIJEIRASA-N. The full InChI is InChI=1S/C25H32O4/c1-15(2)13-16(3)14-25(7,8)22-17(4)23(28-18(5)26)20-11-9-10-12-21(20)24(22)29-19(6)27/h9-12,14-15H,13H2,1-8H3/b16-14+.
What are the key properties of [4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] acetate?
[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] acetate has a molecular weight of 396.53 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] acetate is sourced from PubChem (CID 164565131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).