hexanoic acid;2-hexylbenzene-1,3-diol

C18H30O4 — CID 175405171

IUPAChexanoic acid;2-hexylbenzene-1,3-diol
SMILESCCCCCC(=O)O.CCCCCCc1c(O)cccc1O
InChIInChI=1S/C12H18O2.C6H12O2/c1-2-3-4-5-7-10-11(13)8-6-9-12(10)14;1-2-3-4-5-6(7)8/h6,8-9,13-14H,2-5,7H2,1H3;2-5H2,1H3,(H,7,8)
InChIKeyYLQDIHAXTJZRDQ-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.87
Rot. Bonds9

About hexanoic acid;2-hexylbenzene-1,3-diol

hexanoic acid;2-hexylbenzene-1,3-diol (PubChem CID 175405171) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is hexanoic acid;2-hexylbenzene-1,3-diol.

Molecular Properties

Compound Namehexanoic acid;2-hexylbenzene-1,3-diol
PubChem CID175405171
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Namehexanoic acid;2-hexylbenzene-1,3-diol
SMILESCCCCCC(=O)O.CCCCCCc1c(O)cccc1O
InChIInChI=1S/C12H18O2.C6H12O2/c1-2-3-4-5-7-10-11(13)8-6-9-12(10)14;1-2-3-4-5-6(7)8/h6,8-9,13-14H,2-5,7H2,1H3;2-5H2,1H3,(H,7,8)
InChIKeyYLQDIHAXTJZRDQ-UHFFFAOYSA-N
XLogP4.87
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid
CID 152622243
10-[2-(9-carboxynonyl)-3-heptylphenyl]decanoic acid
CID 151550347
2-pentylbenzene-1,3-diol
CID 15007741
benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
CID 159351150
benzene-1,3-diol;bis(heptadecanoic acid)
CID 159990234
benzene-1,3-diol;decanoic acid
CID 175490572
10-(2,5-dihydroxy-4-tetradecylphenyl)decanoic acid
CID 23471248
10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid
CID 151006342
octanoic acid;rhodium(3+)
CID 57349770
barium(2+);octadecanoic acid
CID 23045344
cobalt;octanoic acid;1,2-xylene
CID 175075701

Frequently Asked Questions

What is the IUPAC name of hexanoic acid;2-hexylbenzene-1,3-diol?
The IUPAC name of hexanoic acid;2-hexylbenzene-1,3-diol (CID 175405171) is hexanoic acid;2-hexylbenzene-1,3-diol.
What is the SMILES notation for hexanoic acid;2-hexylbenzene-1,3-diol?
The canonical SMILES for hexanoic acid;2-hexylbenzene-1,3-diol is CCCCCC(=O)O.CCCCCCc1c(O)cccc1O.
What is the InChIKey of hexanoic acid;2-hexylbenzene-1,3-diol?
The InChIKey is YLQDIHAXTJZRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2.C6H12O2/c1-2-3-4-5-7-10-11(13)8-6-9-12(10)14;1-2-3-4-5-6(7)8/h6,8-9,13-14H,2-5,7H2,1H3;2-5H2,1H3,(H,7,8).
What are the key properties of hexanoic acid;2-hexylbenzene-1,3-diol?
hexanoic acid;2-hexylbenzene-1,3-diol has a molecular weight of 310.43 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexanoic acid;2-hexylbenzene-1,3-diol is sourced from PubChem (CID 175405171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).