7,9-bis(ethenyl)-2,14-dimethylpentadecan-8-one

C21H38O — CID 19880896

IUPAC7,9-bis(ethenyl)-2,14-dimethylpentadecan-8-one
SMILESC=CC(CCCCC(C)C)C(=O)C(C=C)CCCCC(C)C
InChIInChI=1S/C21H38O/c1-7-19(15-11-9-13-17(3)4)21(22)20(8-2)16-12-10-14-18(5)6/h7-8,17-20H,1-2,9-16H2,3-6H3
InChIKeyIFIRFELDQVITOE-UHFFFAOYSA-N
MW306.53 g/mol
LogP6.59
Rot. Bonds14

About 7,9-bis(ethenyl)-2,14-dimethylpentadecan-8-one

7,9-bis(ethenyl)-2,14-dimethylpentadecan-8-one (PubChem CID 19880896) has the molecular formula C21H38O and a molecular weight of 306.53 g/mol. Its IUPAC name is 7,9-bis(ethenyl)-2,14-dimethylpentadecan-8-one.

Molecular Properties

Compound Name7,9-bis(ethenyl)-2,14-dimethylpentadecan-8-one
PubChem CID19880896
Molecular FormulaC21H38O
Molecular Weight306.53 g/mol
Exact Mass306.29
IUPAC Name7,9-bis(ethenyl)-2,14-dimethylpentadecan-8-one
SMILESC=CC(CCCCC(C)C)C(=O)C(C=C)CCCCC(C)C
InChIInChI=1S/C21H38O/c1-7-19(15-11-9-13-17(3)4)21(22)20(8-2)16-12-10-14-18(5)6/h7-8,17-20H,1-2,9-16H2,3-6H3
InChIKeyIFIRFELDQVITOE-UHFFFAOYSA-N
XLogP6.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.53
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethenyl-6-methylheptanoic acid
CID 23167196
4-ethenyl-2-methyloctadecan-3-one
CID 142756514
3,8-dimethylnon-1-ene
CID 54356105
8-methylnonan-1-ol;prop-2-enoic acid
CID 175073761
(3S)-7-methyloct-1-en-3-amine
CID 144823363
3-methylbut-1-ene;2-methylheptane
CID 157223055
ethenyl 30-methylhentriacontanoate
CID 141448454
8-ethenyldocosan-7-one
CID 142765848
8-methylnon-1-en-4-one
CID 116659508
methyl 2-ethenyloctanoate
CID 12739558
2-ethenyl-8,8-dimethylnonanoic acid
CID 54149492
2,22-dimethyltricosane
CID 58100191

Frequently Asked Questions

What is the IUPAC name of 7,9-bis(ethenyl)-2,14-dimethylpentadecan-8-one?
The IUPAC name of 7,9-bis(ethenyl)-2,14-dimethylpentadecan-8-one (CID 19880896) is 7,9-bis(ethenyl)-2,14-dimethylpentadecan-8-one.
What is the SMILES notation for 7,9-bis(ethenyl)-2,14-dimethylpentadecan-8-one?
The canonical SMILES for 7,9-bis(ethenyl)-2,14-dimethylpentadecan-8-one is C=CC(CCCCC(C)C)C(=O)C(C=C)CCCCC(C)C.
What is the InChIKey of 7,9-bis(ethenyl)-2,14-dimethylpentadecan-8-one?
The InChIKey is IFIRFELDQVITOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O/c1-7-19(15-11-9-13-17(3)4)21(22)20(8-2)16-12-10-14-18(5)6/h7-8,17-20H,1-2,9-16H2,3-6H3.
What are the key properties of 7,9-bis(ethenyl)-2,14-dimethylpentadecan-8-one?
7,9-bis(ethenyl)-2,14-dimethylpentadecan-8-one has a molecular weight of 306.53 g/mol, XLogP of 6.59, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-bis(ethenyl)-2,14-dimethylpentadecan-8-one is sourced from PubChem (CID 19880896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).