tritriacont-1-en-3-one

C33H64O — CID 153436316

IUPACtritriacont-1-en-3-one
SMILESC=CC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C33H64O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(34)4-2/h4H,2-3,5-32H2,1H3
InChIKeyRMBNNRQEXOZNEZ-UHFFFAOYSA-N
MW476.87 g/mol
LogP12.07
Rot. Bonds30

About tritriacont-1-en-3-one

tritriacont-1-en-3-one (PubChem CID 153436316) has the molecular formula C33H64O and a molecular weight of 476.87 g/mol. Its IUPAC name is tritriacont-1-en-3-one.

Molecular Properties

Compound Nametritriacont-1-en-3-one
PubChem CID153436316
Molecular FormulaC33H64O
Molecular Weight476.87 g/mol
Exact Mass476.50
IUPAC Nametritriacont-1-en-3-one
SMILESC=CC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C33H64O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(34)4-2/h4H,2-3,5-32H2,1H3
InChIKeyRMBNNRQEXOZNEZ-UHFFFAOYSA-N
XLogP12.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.87
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 3326465
dodecyl-dimethyl-(4-oxohex-5-enyl)azanium bromide
CID 172773713
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CID 140527205
11-oxotridec-12-enoic acid
CID 3032036
N-ethenyldodecanamide
CID 21219286
heptadecane;prop-2-enoic acid
CID 158681422
icosane;nonadecane;bis(prop-2-enoic acid)
CID 173305512
undeca-1,10-dien-3-one
CID 152625957
(7E,9E)-henicosa-7,9-diene-6,11-dione
CID 56936226
deca-1,9-dien-3-one
CID 21443589
9-trimethylsilylnon-1-en-3-one
CID 172735839
27-(dimethylamino)heptacos-1-en-3-one
CID 139647791

Frequently Asked Questions

What is the IUPAC name of tritriacont-1-en-3-one?
The IUPAC name of tritriacont-1-en-3-one (CID 153436316) is tritriacont-1-en-3-one.
What is the SMILES notation for tritriacont-1-en-3-one?
The canonical SMILES for tritriacont-1-en-3-one is C=CC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of tritriacont-1-en-3-one?
The InChIKey is RMBNNRQEXOZNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(34)4-2/h4H,2-3,5-32H2,1H3.
What are the key properties of tritriacont-1-en-3-one?
tritriacont-1-en-3-one has a molecular weight of 476.87 g/mol, XLogP of 12.07, 30 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tritriacont-1-en-3-one is sourced from PubChem (CID 153436316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).