3,5-dihydroxy-4,6,6-tripentyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one

C30H44O4 — CID 66691109

IUPAC3,5-dihydroxy-4,6,6-tripentyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one
SMILESCCCCCC1=C(O)C(CCCCC)(CCCCC)C(=O)C(C(=O)CCc2ccccc2)=C1O
InChIInChI=1S/C30H44O4/c1-4-7-11-18-24-27(32)26(25(31)20-19-23-16-12-10-13-17-23)29(34)30(28(24)33,21-14-8-5-2)22-15-9-6-3/h10,12-13,16-17,32-33H,4-9,11,14-15,18-22H2,1-3H3
InChIKeyCDHIVEPLYUFPHA-UHFFFAOYSA-N
MW468.68 g/mol
LogP8.12
Rot. Bonds16

About 3,5-dihydroxy-4,6,6-tripentyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one

3,5-dihydroxy-4,6,6-tripentyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one (PubChem CID 66691109) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is 3,5-dihydroxy-4,6,6-tripentyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,5-dihydroxy-4,6,6-tripentyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one
PubChem CID66691109
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Name3,5-dihydroxy-4,6,6-tripentyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one
SMILESCCCCCC1=C(O)C(CCCCC)(CCCCC)C(=O)C(C(=O)CCc2ccccc2)=C1O
InChIInChI=1S/C30H44O4/c1-4-7-11-18-24-27(32)26(25(31)20-19-23-16-12-10-13-17-23)29(34)30(28(24)33,21-14-8-5-2)22-15-9-6-3/h10,12-13,16-17,32-33H,4-9,11,14-15,18-22H2,1-3H3
InChIKeyCDHIVEPLYUFPHA-UHFFFAOYSA-N
XLogP8.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-4,6,6-tripentyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 3,5-dihydroxy-4,6,6-tripentyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one (CID 66691109) is 3,5-dihydroxy-4,6,6-tripentyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,5-dihydroxy-4,6,6-tripentyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,5-dihydroxy-4,6,6-tripentyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one is CCCCCC1=C(O)C(CCCCC)(CCCCC)C(=O)C(C(=O)CCc2ccccc2)=C1O.
What is the InChIKey of 3,5-dihydroxy-4,6,6-tripentyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one?
The InChIKey is CDHIVEPLYUFPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O4/c1-4-7-11-18-24-27(32)26(25(31)20-19-23-16-12-10-13-17-23)29(34)30(28(24)33,21-14-8-5-2)22-15-9-6-3/h10,12-13,16-17,32-33H,4-9,11,14-15,18-22H2,1-3H3.
What are the key properties of 3,5-dihydroxy-4,6,6-tripentyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one?
3,5-dihydroxy-4,6,6-tripentyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one has a molecular weight of 468.68 g/mol, XLogP of 8.12, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-4,6,6-tripentyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 66691109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).