4-(2-methyldecanoyloxy)benzoic acid

C18H26O4 — CID 19889091

IUPAC4-(2-methyldecanoyloxy)benzoic acid
SMILESCCCCCCCCC(C)C(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H26O4/c1-3-4-5-6-7-8-9-14(2)18(21)22-16-12-10-15(11-13-16)17(19)20/h10-14H,3-9H2,1-2H3,(H,19,20)
InChIKeyNGYNXIKMEMSVHV-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.68
Rot. Bonds10

About 4-(2-methyldecanoyloxy)benzoic acid

4-(2-methyldecanoyloxy)benzoic acid (PubChem CID 19889091) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 4-(2-methyldecanoyloxy)benzoic acid.

Molecular Properties

Compound Name4-(2-methyldecanoyloxy)benzoic acid
PubChem CID19889091
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name4-(2-methyldecanoyloxy)benzoic acid
SMILESCCCCCCCCC(C)C(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H26O4/c1-3-4-5-6-7-8-9-14(2)18(21)22-16-12-10-15(11-13-16)17(19)20/h10-14H,3-9H2,1-2H3,(H,19,20)
InChIKeyNGYNXIKMEMSVHV-UHFFFAOYSA-N
XLogP4.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-carbamoylphenyl) 2-methyloctanoate
CID 175295976
(4-phenylphenyl) 2-methyloctanoate
CID 20667906
(4-methoxyphenyl) 2-methylhexanoate
CID 174280566
4-decanoyloxybenzoic acid;2-methyl-1-(4-phenylphenyl)octan-1-one
CID 67913780
2-methyl-1-(4-phenylphenyl)octan-1-one;4-nonanoyloxybenzoic acid
CID 67913779
4-[(5S)-dodecan-5-yl]oxybenzoic acid
CID 129396336
4-dodecoxycarbonyloxybenzoic acid
CID 54565697
4-(1-carboxydecoxy)benzoic acid
CID 23304106
4-nonoxycarbonyloxybenzoic acid;hydrochloride
CID 67933333
ethane;[3-methyl-5-(2-methylnonanoyloxy)phenyl] 2-methylnonanoate;[3-methyl-5-(2-methyloctanoyloxy)phenyl] 2-methyloctanoate
CID 177246649
(4-phenylphenyl) 2-hexyldecanoate
CID 135345498
4-aminobenzoic acid;(2R)-octan-2-ol
CID 71443340

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyldecanoyloxy)benzoic acid?
The IUPAC name of 4-(2-methyldecanoyloxy)benzoic acid (CID 19889091) is 4-(2-methyldecanoyloxy)benzoic acid.
What is the SMILES notation for 4-(2-methyldecanoyloxy)benzoic acid?
The canonical SMILES for 4-(2-methyldecanoyloxy)benzoic acid is CCCCCCCCC(C)C(=O)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-methyldecanoyloxy)benzoic acid?
The InChIKey is NGYNXIKMEMSVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-3-4-5-6-7-8-9-14(2)18(21)22-16-12-10-15(11-13-16)17(19)20/h10-14H,3-9H2,1-2H3,(H,19,20).
What are the key properties of 4-(2-methyldecanoyloxy)benzoic acid?
4-(2-methyldecanoyloxy)benzoic acid has a molecular weight of 306.40 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyldecanoyloxy)benzoic acid is sourced from PubChem (CID 19889091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).