2-hexoxy-3,5-di(propan-2-yl)benzoic acid

C19H30O3 — CID 59083270

IUPAC2-hexoxy-3,5-di(propan-2-yl)benzoic acid
SMILESCCCCCCOc1c(C(=O)O)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C19H30O3/c1-6-7-8-9-10-22-18-16(14(4)5)11-15(13(2)3)12-17(18)19(20)21/h11-14H,6-10H2,1-5H3,(H,20,21)
InChIKeyNEFBXJYCHRKCLA-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.59
Rot. Bonds9

About 2-hexoxy-3,5-di(propan-2-yl)benzoic acid

2-hexoxy-3,5-di(propan-2-yl)benzoic acid (PubChem CID 59083270) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-hexoxy-3,5-di(propan-2-yl)benzoic acid.

Molecular Properties

Compound Name2-hexoxy-3,5-di(propan-2-yl)benzoic acid
PubChem CID59083270
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name2-hexoxy-3,5-di(propan-2-yl)benzoic acid
SMILESCCCCCCOc1c(C(=O)O)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C19H30O3/c1-6-7-8-9-10-22-18-16(14(4)5)11-15(13(2)3)12-17(18)19(20)21/h11-14H,6-10H2,1-5H3,(H,20,21)
InChIKeyNEFBXJYCHRKCLA-UHFFFAOYSA-N
XLogP5.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.59
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

(E)-3-[2-butoxy-3,5-di(propan-2-yl)phenyl]but-2-enal
CID 177470115
(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienal
CID 142245881
2-butoxybenzene-1,3,5-tricarboxylic acid
CID 71032660
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
5-chloro-2-heptoxy-3-methoxybenzoic acid
CID 104665678
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc
CID 70405598
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
(Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enal;(Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enenitrile;(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid;2-hexoxy-1-[(2Z,4E,6E)-6-methylocta-2,4,6-trien-2-yl]-3,5-di(propan-2-yl)benzene;(E)-3-methylpent-3-enal
CID 162218547
2-heptoxy-3-methylbenzoic acid
CID 54560597
chromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate
CID 11979740
3,5-dimethoxy-4-octadecoxybenzoic acid
CID 70585475

Frequently Asked Questions

What is the IUPAC name of 2-hexoxy-3,5-di(propan-2-yl)benzoic acid?
The IUPAC name of 2-hexoxy-3,5-di(propan-2-yl)benzoic acid (CID 59083270) is 2-hexoxy-3,5-di(propan-2-yl)benzoic acid.
What is the SMILES notation for 2-hexoxy-3,5-di(propan-2-yl)benzoic acid?
The canonical SMILES for 2-hexoxy-3,5-di(propan-2-yl)benzoic acid is CCCCCCOc1c(C(=O)O)cc(C(C)C)cc1C(C)C.
What is the InChIKey of 2-hexoxy-3,5-di(propan-2-yl)benzoic acid?
The InChIKey is NEFBXJYCHRKCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-6-7-8-9-10-22-18-16(14(4)5)11-15(13(2)3)12-17(18)19(20)21/h11-14H,6-10H2,1-5H3,(H,20,21).
What are the key properties of 2-hexoxy-3,5-di(propan-2-yl)benzoic acid?
2-hexoxy-3,5-di(propan-2-yl)benzoic acid has a molecular weight of 306.45 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxy-3,5-di(propan-2-yl)benzoic acid is sourced from PubChem (CID 59083270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).