3-methyl-5-nonan-2-yloxycarbonylbenzoic acid

C18H26O4 — CID 68780692

IUPAC3-methyl-5-nonan-2-yloxycarbonylbenzoic acid
SMILESCCCCCCCC(C)OC(=O)c1cc(C)cc(C(=O)O)c1
InChIInChI=1S/C18H26O4/c1-4-5-6-7-8-9-14(3)22-18(21)16-11-13(2)10-15(12-16)17(19)20/h10-12,14H,4-9H2,1-3H3,(H,19,20)
InChIKeyVYUGJQCQSIVBOC-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.60
Rot. Bonds9

About 3-methyl-5-nonan-2-yloxycarbonylbenzoic acid

3-methyl-5-nonan-2-yloxycarbonylbenzoic acid (PubChem CID 68780692) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 3-methyl-5-nonan-2-yloxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-methyl-5-nonan-2-yloxycarbonylbenzoic acid
PubChem CID68780692
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name3-methyl-5-nonan-2-yloxycarbonylbenzoic acid
SMILESCCCCCCCC(C)OC(=O)c1cc(C)cc(C(=O)O)c1
InChIInChI=1S/C18H26O4/c1-4-5-6-7-8-9-14(3)22-18(21)16-11-13(2)10-15(12-16)17(19)20/h10-12,14H,4-9H2,1-3H3,(H,19,20)
InChIKeyVYUGJQCQSIVBOC-UHFFFAOYSA-N
XLogP4.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentadecan-2-yl 3-methylbenzoate
CID 531573
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
3,5-dimethylbenzoic acid;octan-2-yl nitrite
CID 160913925
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
calcium bis(3,5-bis(heptan-2-yloxycarbonyl)benzenesulfonate)
CID 22263438
octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
CID 59288938
hexan-1-ol;5-methylbenzene-1,3-dicarboxylic acid
CID 174402380
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nonan-2-yloxycarbonylbenzoic acid?
The IUPAC name of 3-methyl-5-nonan-2-yloxycarbonylbenzoic acid (CID 68780692) is 3-methyl-5-nonan-2-yloxycarbonylbenzoic acid.
What is the SMILES notation for 3-methyl-5-nonan-2-yloxycarbonylbenzoic acid?
The canonical SMILES for 3-methyl-5-nonan-2-yloxycarbonylbenzoic acid is CCCCCCCC(C)OC(=O)c1cc(C)cc(C(=O)O)c1.
What is the InChIKey of 3-methyl-5-nonan-2-yloxycarbonylbenzoic acid?
The InChIKey is VYUGJQCQSIVBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-4-5-6-7-8-9-14(3)22-18(21)16-11-13(2)10-15(12-16)17(19)20/h10-12,14H,4-9H2,1-3H3,(H,19,20).
What are the key properties of 3-methyl-5-nonan-2-yloxycarbonylbenzoic acid?
3-methyl-5-nonan-2-yloxycarbonylbenzoic acid has a molecular weight of 306.40 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nonan-2-yloxycarbonylbenzoic acid is sourced from PubChem (CID 68780692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).