acetic acid;3-pentadecylbenzene-1,2-diol

C23H40O4 — CID 67779350

IUPACacetic acid;3-pentadecylbenzene-1,2-diol
SMILESCC(=O)O.CCCCCCCCCCCCCCCc1cccc(O)c1O
InChIInChI=1S/C21H36O2.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23;1-2(3)4/h15,17-18,22-23H,2-14,16H2,1H3;1H3,(H,3,4)
InChIKeyAQBQVMUSHPHAKR-UHFFFAOYSA-N
MW380.57 g/mol
LogP6.82
Rot. Bonds14

About acetic acid;3-pentadecylbenzene-1,2-diol

acetic acid;3-pentadecylbenzene-1,2-diol (PubChem CID 67779350) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is acetic acid;3-pentadecylbenzene-1,2-diol.

Molecular Properties

Compound Nameacetic acid;3-pentadecylbenzene-1,2-diol
PubChem CID67779350
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Nameacetic acid;3-pentadecylbenzene-1,2-diol
SMILESCC(=O)O.CCCCCCCCCCCCCCCc1cccc(O)c1O
InChIInChI=1S/C21H36O2.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23;1-2(3)4/h15,17-18,22-23H,2-14,16H2,1H3;1H3,(H,3,4)
InChIKeyAQBQVMUSHPHAKR-UHFFFAOYSA-N
XLogP6.82
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-6-octylbenzoic acid
CID 14298684
2-dodecyl-6-hydroxybenzoic acid
CID 10244659
3-heptyl-2-hydroxybenzoic acid
CID 67845198
3-(5-heptoxypentyl)benzene-1,2-diol
CID 154435375
3-(13-heptoxytridecyl)benzene-1,2-diol
CID 154435835
carbonic acid;bis(2-nonylphenol)
CID 69221300
2-heptadecyl-6-[(3-heptadecyl-2-hydroxyphenyl)methyl]phenol
CID 101275914
2-dodecyl-6-[(3-dodecyl-2-hydroxyphenyl)methyl]phenol
CID 12617723
3-(13-butoxytridecyl)benzene-1,2-diol
CID 154435829
3-(6-butoxyhexyl)benzene-1,2-diol
CID 154435441
CID 173140007
CID 173140007
carbonic acid;1,2-dioctylbenzene
CID 174715227

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-pentadecylbenzene-1,2-diol?
The IUPAC name of acetic acid;3-pentadecylbenzene-1,2-diol (CID 67779350) is acetic acid;3-pentadecylbenzene-1,2-diol.
What is the SMILES notation for acetic acid;3-pentadecylbenzene-1,2-diol?
The canonical SMILES for acetic acid;3-pentadecylbenzene-1,2-diol is CC(=O)O.CCCCCCCCCCCCCCCc1cccc(O)c1O.
What is the InChIKey of acetic acid;3-pentadecylbenzene-1,2-diol?
The InChIKey is AQBQVMUSHPHAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23;1-2(3)4/h15,17-18,22-23H,2-14,16H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;3-pentadecylbenzene-1,2-diol?
acetic acid;3-pentadecylbenzene-1,2-diol has a molecular weight of 380.57 g/mol, XLogP of 6.82, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-pentadecylbenzene-1,2-diol is sourced from PubChem (CID 67779350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).