2-(18-methylnonadecoxy)benzoic acid

C27H46O3 — CID 172718399

IUPAC2-(18-methylnonadecoxy)benzoic acid
SMILESCC(C)CCCCCCCCCCCCCCCCCOc1ccccc1C(=O)O
InChIInChI=1S/C27H46O3/c1-24(2)20-16-14-12-10-8-6-4-3-5-7-9-11-13-15-19-23-30-26-22-18-17-21-25(26)27(28)29/h17-18,21-22,24H,3-16,19-20,23H2,1-2H3,(H,28,29)
InChIKeyGECUAMNGLUARBF-UHFFFAOYSA-N
MW418.66 g/mol
LogP8.66
Rot. Bonds20

About 2-(18-methylnonadecoxy)benzoic acid

2-(18-methylnonadecoxy)benzoic acid (PubChem CID 172718399) has the molecular formula C27H46O3 and a molecular weight of 418.66 g/mol. Its IUPAC name is 2-(18-methylnonadecoxy)benzoic acid.

Molecular Properties

Compound Name2-(18-methylnonadecoxy)benzoic acid
PubChem CID172718399
Molecular FormulaC27H46O3
Molecular Weight418.66 g/mol
Exact Mass418.34
IUPAC Name2-(18-methylnonadecoxy)benzoic acid
SMILESCC(C)CCCCCCCCCCCCCCCCCOc1ccccc1C(=O)O
InChIInChI=1S/C27H46O3/c1-24(2)20-16-14-12-10-8-6-4-3-5-7-9-11-13-15-19-23-30-26-22-18-17-21-25(26)27(28)29/h17-18,21-22,24H,3-16,19-20,23H2,1-2H3,(H,28,29)
InChIKeyGECUAMNGLUARBF-UHFFFAOYSA-N
XLogP8.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(8-methylnonoxy)benzoic acid
CID 22075682
propan-2-yl 2-(16-methylheptadecoxy)benzoate
CID 139715395
2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 43532277
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
1-[2-(4-methylpentoxy)phenyl]ethanone
CID 29003187
2-(16-hydroxyhexadecoxy)benzoic acid
CID 139706131
2-(16-chlorohexadecoxy)benzoic acid
CID 56630672
2-[(4S)-4-methylhexoxy]benzoic acid
CID 67783867
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-(3-hydroxyhexadecoxy)benzoic acid
CID 139706137

Frequently Asked Questions

What is the IUPAC name of 2-(18-methylnonadecoxy)benzoic acid?
The IUPAC name of 2-(18-methylnonadecoxy)benzoic acid (CID 172718399) is 2-(18-methylnonadecoxy)benzoic acid.
What is the SMILES notation for 2-(18-methylnonadecoxy)benzoic acid?
The canonical SMILES for 2-(18-methylnonadecoxy)benzoic acid is CC(C)CCCCCCCCCCCCCCCCCOc1ccccc1C(=O)O.
What is the InChIKey of 2-(18-methylnonadecoxy)benzoic acid?
The InChIKey is GECUAMNGLUARBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O3/c1-24(2)20-16-14-12-10-8-6-4-3-5-7-9-11-13-15-19-23-30-26-22-18-17-21-25(26)27(28)29/h17-18,21-22,24H,3-16,19-20,23H2,1-2H3,(H,28,29).
What are the key properties of 2-(18-methylnonadecoxy)benzoic acid?
2-(18-methylnonadecoxy)benzoic acid has a molecular weight of 418.66 g/mol, XLogP of 8.66, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(18-methylnonadecoxy)benzoic acid is sourced from PubChem (CID 172718399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).