1,1'-biphenyl;heptadecan-9-one

C29H44O — CID 19613965

IUPAC1,1'-biphenyl;heptadecan-9-one
SMILESCCCCCCCCC(=O)CCCCCCCC.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H34O.C12H10/c1-3-5-7-9-11-13-15-17(18)16-14-12-10-8-6-4-2;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h3-16H2,1-2H3;1-10H
InChIKeyJLMLHMQJHUSURS-UHFFFAOYSA-N
MW408.67 g/mol
LogP9.41
Rot. Bonds15

About 1,1'-biphenyl;heptadecan-9-one

1,1'-biphenyl;heptadecan-9-one (PubChem CID 19613965) has the molecular formula C29H44O and a molecular weight of 408.67 g/mol. Its IUPAC name is 1,1'-biphenyl;heptadecan-9-one.

Molecular Properties

Compound Name1,1'-biphenyl;heptadecan-9-one
PubChem CID19613965
Molecular FormulaC29H44O
Molecular Weight408.67 g/mol
Exact Mass408.34
IUPAC Name1,1'-biphenyl;heptadecan-9-one
SMILESCCCCCCCCC(=O)CCCCCCCC.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H34O.C12H10/c1-3-5-7-9-11-13-15-17(18)16-14-12-10-8-6-4-2;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h3-16H2,1-2H3;1-10H
InChIKeyJLMLHMQJHUSURS-UHFFFAOYSA-N
XLogP9.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.67
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1'-biphenyl;hexadecane
CID 173308514
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
1-phenylheptadecan-2-one
CID 12920609
nonadecan-7-one
CID 12913434
pentacosane-7,19-dione
CID 139254510
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
1-phenylnonane-1,4-dione
CID 570990
1-phenoxytridecan-3-one
CID 63411817

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;heptadecan-9-one?
The IUPAC name of 1,1'-biphenyl;heptadecan-9-one (CID 19613965) is 1,1'-biphenyl;heptadecan-9-one.
What is the SMILES notation for 1,1'-biphenyl;heptadecan-9-one?
The canonical SMILES for 1,1'-biphenyl;heptadecan-9-one is CCCCCCCCC(=O)CCCCCCCC.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;heptadecan-9-one?
The InChIKey is JLMLHMQJHUSURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O.C12H10/c1-3-5-7-9-11-13-15-17(18)16-14-12-10-8-6-4-2;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h3-16H2,1-2H3;1-10H.
What are the key properties of 1,1'-biphenyl;heptadecan-9-one?
1,1'-biphenyl;heptadecan-9-one has a molecular weight of 408.67 g/mol, XLogP of 9.41, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;heptadecan-9-one is sourced from PubChem (CID 19613965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).