tritriaconta-12,14-dien-5-one

C33H62O — CID 162922965

IUPACtritriaconta-12,14-dien-5-one
SMILESCCCCCCCCCCCCCCCCCCC=CC=CCCCCCCC(=O)CCCC
InChIInChI=1S/C33H62O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-33(34)31-6-4-2/h22-25H,3-21,26-32H2,1-2H3
InChIKeyLHTOQMRPBOFCII-UHFFFAOYSA-N
MW474.86 g/mol
LogP11.85
Rot. Bonds28

About tritriaconta-12,14-dien-5-one

tritriaconta-12,14-dien-5-one (PubChem CID 162922965) has the molecular formula C33H62O and a molecular weight of 474.86 g/mol. Its IUPAC name is tritriaconta-12,14-dien-5-one.

Molecular Properties

Compound Nametritriaconta-12,14-dien-5-one
PubChem CID162922965
Molecular FormulaC33H62O
Molecular Weight474.86 g/mol
Exact Mass474.48
IUPAC Nametritriaconta-12,14-dien-5-one
SMILESCCCCCCCCCCCCCCCCCCC=CC=CCCCCCCC(=O)CCCC
InChIInChI=1S/C33H62O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-33(34)31-6-4-2/h22-25H,3-21,26-32H2,1-2H3
InChIKeyLHTOQMRPBOFCII-UHFFFAOYSA-N
XLogP11.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.86
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 91504012
(E)-nonadec-12-en-9-one
CID 15584258
(17E,19E,21E,23E,27E,31E,33E,35E,37E)-dotetraconta-17,19,21,23,27,31,33,35,37-nonaene-4,9-dione
CID 146373935
(Z)-1-chloropentacos-16-en-3-one
CID 162712776
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
nonadeca-9,11-dien-2-one
CID 76564066
nonadeca-11,13-dien-2-one
CID 72744637
(7Z,9E)-octadeca-7,9-dienoic acid
CID 10214758
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(10E,12E)-octadeca-10,12-dienoic acid
CID 5282801

Frequently Asked Questions

What is the IUPAC name of tritriaconta-12,14-dien-5-one?
The IUPAC name of tritriaconta-12,14-dien-5-one (CID 162922965) is tritriaconta-12,14-dien-5-one.
What is the SMILES notation for tritriaconta-12,14-dien-5-one?
The canonical SMILES for tritriaconta-12,14-dien-5-one is CCCCCCCCCCCCCCCCCCC=CC=CCCCCCCC(=O)CCCC.
What is the InChIKey of tritriaconta-12,14-dien-5-one?
The InChIKey is LHTOQMRPBOFCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-33(34)31-6-4-2/h22-25H,3-21,26-32H2,1-2H3.
What are the key properties of tritriaconta-12,14-dien-5-one?
tritriaconta-12,14-dien-5-one has a molecular weight of 474.86 g/mol, XLogP of 11.85, 28 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tritriaconta-12,14-dien-5-one is sourced from PubChem (CID 162922965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).