2,2-dimethylundec-5-en-5-yl benzoate

C20H30O2 — CID 175386577

IUPAC2,2-dimethylundec-5-en-5-yl benzoate
SMILESCCCCCC=C(CCC(C)(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C20H30O2/c1-5-6-7-11-14-18(15-16-20(2,3)4)22-19(21)17-12-9-8-10-13-17/h8-10,12-14H,5-7,11,15-16H2,1-4H3
InChIKeyXXIVQAKLWDXYMD-UHFFFAOYSA-N
MW302.46 g/mol
LogP6.13
Rot. Bonds8

About 2,2-dimethylundec-5-en-5-yl benzoate

2,2-dimethylundec-5-en-5-yl benzoate (PubChem CID 175386577) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 2,2-dimethylundec-5-en-5-yl benzoate.

Molecular Properties

Compound Name2,2-dimethylundec-5-en-5-yl benzoate
PubChem CID175386577
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name2,2-dimethylundec-5-en-5-yl benzoate
SMILESCCCCCC=C(CCC(C)(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C20H30O2/c1-5-6-7-11-14-18(15-16-20(2,3)4)22-19(21)17-12-9-8-10-13-17/h8-10,12-14H,5-7,11,15-16H2,1-4H3
InChIKeyXXIVQAKLWDXYMD-UHFFFAOYSA-N
XLogP6.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(Z)-2-hydroxy-2-methyldodec-5-en-3-yn-6-yl] benzoate
CID 154711681
hexadecanoyl benzoate
CID 57040691
octanoyl benzoate
CID 15556056
disodium;hydride;[(Z)-octadec-9-enoyl] benzoate
CID 173427175
[(3E)-nona-1,3-dien-2-yl] benzoate
CID 101413594
[(3E)-3-hexylideneundecyl] benzoate
CID 134363962
2-butyl-1-phenylnon-2-en-1-one
CID 57359358
non-1-en-2-yl benzoate
CID 18421349
4,4-dimethylpentanoic acid;ethyl benzoate
CID 70443031
[(E)-1-dimethoxyphosphorylhex-1-enyl] benzoate
CID 102206575
methyl (Z)-2-phenyloct-2-enoate
CID 13480315
(2-hexyl-2-methyldecyl) benzoate
CID 138503847

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylundec-5-en-5-yl benzoate?
The IUPAC name of 2,2-dimethylundec-5-en-5-yl benzoate (CID 175386577) is 2,2-dimethylundec-5-en-5-yl benzoate.
What is the SMILES notation for 2,2-dimethylundec-5-en-5-yl benzoate?
The canonical SMILES for 2,2-dimethylundec-5-en-5-yl benzoate is CCCCCC=C(CCC(C)(C)C)OC(=O)c1ccccc1.
What is the InChIKey of 2,2-dimethylundec-5-en-5-yl benzoate?
The InChIKey is XXIVQAKLWDXYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-5-6-7-11-14-18(15-16-20(2,3)4)22-19(21)17-12-9-8-10-13-17/h8-10,12-14H,5-7,11,15-16H2,1-4H3.
What are the key properties of 2,2-dimethylundec-5-en-5-yl benzoate?
2,2-dimethylundec-5-en-5-yl benzoate has a molecular weight of 302.46 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylundec-5-en-5-yl benzoate is sourced from PubChem (CID 175386577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).