4-methylheptan-4-yl 3-(4-methylphenyl)propanoate

C18H28O2 — CID 145294080

IUPAC4-methylheptan-4-yl 3-(4-methylphenyl)propanoate
SMILESCCCC(C)(CCC)OC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C18H28O2/c1-5-13-18(4,14-6-2)20-17(19)12-11-16-9-7-15(3)8-10-16/h7-10H,5-6,11-14H2,1-4H3
InChIKeyPVXDQQREJZPYFS-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.83
Rot. Bonds8

About 4-methylheptan-4-yl 3-(4-methylphenyl)propanoate

4-methylheptan-4-yl 3-(4-methylphenyl)propanoate (PubChem CID 145294080) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 4-methylheptan-4-yl 3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Name4-methylheptan-4-yl 3-(4-methylphenyl)propanoate
PubChem CID145294080
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name4-methylheptan-4-yl 3-(4-methylphenyl)propanoate
SMILESCCCC(C)(CCC)OC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C18H28O2/c1-5-13-18(4,14-6-2)20-17(19)12-11-16-9-7-15(3)8-10-16/h7-10H,5-6,11-14H2,1-4H3
InChIKeyPVXDQQREJZPYFS-UHFFFAOYSA-N
XLogP4.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

bis(3-methylhexan-3-yl) butanedioate
CID 22726145
ethyl 3-[4-(3-hydroxy-3-methylbutyl)phenyl]propanoate
CID 156698914
methyl 3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propanoate
CID 91743844
ethane;1-(4-methylphenyl)hexan-3-one
CID 143103433
butane;ethane;3-(4-methylphenyl)propanoic acid
CID 143489809
ethyl 3,3-dimethyl-5-(4-methylphenyl)pentanoate
CID 158053687
tert-butyl 3-[4-(propylaminomethyl)phenyl]propanoate
CID 164606764
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
4,4-dimethyl-6-(4-methylphenyl)hexan-3-one
CID 159889737
2-(4-methylphenyl)ethyl 3-(4-hydroxyphenyl)propanoate
CID 58446609

Frequently Asked Questions

What is the IUPAC name of 4-methylheptan-4-yl 3-(4-methylphenyl)propanoate?
The IUPAC name of 4-methylheptan-4-yl 3-(4-methylphenyl)propanoate (CID 145294080) is 4-methylheptan-4-yl 3-(4-methylphenyl)propanoate.
What is the SMILES notation for 4-methylheptan-4-yl 3-(4-methylphenyl)propanoate?
The canonical SMILES for 4-methylheptan-4-yl 3-(4-methylphenyl)propanoate is CCCC(C)(CCC)OC(=O)CCc1ccc(C)cc1.
What is the InChIKey of 4-methylheptan-4-yl 3-(4-methylphenyl)propanoate?
The InChIKey is PVXDQQREJZPYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-5-13-18(4,14-6-2)20-17(19)12-11-16-9-7-15(3)8-10-16/h7-10H,5-6,11-14H2,1-4H3.
What are the key properties of 4-methylheptan-4-yl 3-(4-methylphenyl)propanoate?
4-methylheptan-4-yl 3-(4-methylphenyl)propanoate has a molecular weight of 276.42 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylheptan-4-yl 3-(4-methylphenyl)propanoate is sourced from PubChem (CID 145294080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).