18,18-dimethyl-19-phenylnonadecanoyl chloride

C27H45ClO — CID 141137071

IUPAC18,18-dimethyl-19-phenylnonadecanoyl chloride
SMILESCC(C)(CCCCCCCCCCCCCCCCC(=O)Cl)Cc1ccccc1
InChIInChI=1S/C27H45ClO/c1-27(2,24-25-20-16-15-17-21-25)23-19-14-12-10-8-6-4-3-5-7-9-11-13-18-22-26(28)29/h15-17,20-21H,3-14,18-19,22-24H2,1-2H3
InChIKeyIZVDKSDHFPWTTF-UHFFFAOYSA-N
MW421.11 g/mol
LogP9.26
Rot. Bonds19

About 18,18-dimethyl-19-phenylnonadecanoyl chloride

18,18-dimethyl-19-phenylnonadecanoyl chloride (PubChem CID 141137071) has the molecular formula C27H45ClO and a molecular weight of 421.11 g/mol. Its IUPAC name is 18,18-dimethyl-19-phenylnonadecanoyl chloride.

Molecular Properties

Compound Name18,18-dimethyl-19-phenylnonadecanoyl chloride
PubChem CID141137071
Molecular FormulaC27H45ClO
Molecular Weight421.11 g/mol
Exact Mass420.32
IUPAC Name18,18-dimethyl-19-phenylnonadecanoyl chloride
SMILESCC(C)(CCCCCCCCCCCCCCCCC(=O)Cl)Cc1ccccc1
InChIInChI=1S/C27H45ClO/c1-27(2,24-25-20-16-15-17-21-25)23-19-14-12-10-8-6-4-3-5-7-9-11-13-18-22-26(28)29/h15-17,20-21H,3-14,18-19,22-24H2,1-2H3
InChIKeyIZVDKSDHFPWTTF-UHFFFAOYSA-N
XLogP9.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.11
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-phenylbutanoyl chloride
CID 11789865
6,6-dimethyl-7-[4-(trifluoromethyl)phenyl]heptanoic acid
CID 91192334
8,8-dimethylnonanoyl chloride
CID 154269642
3,3,15,15-tetramethyl-1,17-diphenylheptadecane-2,9,16-trione
CID 10228246
3-benzyl-8-(7-carboxy-6,6-dimethylheptyl)sulfanyl-3-methyloctanoic acid
CID 142135459
2,2-dimethylpentylbenzene
CID 15727699
2,2-dibenzylnonanedioic acid
CID 54417441
3,3-dimethyl-15-phenylpentadecanoic acid
CID 2737130
benzyl 16-chloro-16-oxohexadecanoate
CID 131724893
octanoyl chloride;toluene
CID 175179204
ethane;3-phenylpropanoyl chloride
CID 90742356
methyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate
CID 68632633

Frequently Asked Questions

What is the IUPAC name of 18,18-dimethyl-19-phenylnonadecanoyl chloride?
The IUPAC name of 18,18-dimethyl-19-phenylnonadecanoyl chloride (CID 141137071) is 18,18-dimethyl-19-phenylnonadecanoyl chloride.
What is the SMILES notation for 18,18-dimethyl-19-phenylnonadecanoyl chloride?
The canonical SMILES for 18,18-dimethyl-19-phenylnonadecanoyl chloride is CC(C)(CCCCCCCCCCCCCCCCC(=O)Cl)Cc1ccccc1.
What is the InChIKey of 18,18-dimethyl-19-phenylnonadecanoyl chloride?
The InChIKey is IZVDKSDHFPWTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45ClO/c1-27(2,24-25-20-16-15-17-21-25)23-19-14-12-10-8-6-4-3-5-7-9-11-13-18-22-26(28)29/h15-17,20-21H,3-14,18-19,22-24H2,1-2H3.
What are the key properties of 18,18-dimethyl-19-phenylnonadecanoyl chloride?
18,18-dimethyl-19-phenylnonadecanoyl chloride has a molecular weight of 421.11 g/mol, XLogP of 9.26, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18,18-dimethyl-19-phenylnonadecanoyl chloride is sourced from PubChem (CID 141137071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).