benzoic acid;dodecanoic acid;3-methylpentane-2,4-diol

C25H44O6 — CID 159623984

IUPACbenzoic acid;dodecanoic acid;3-methylpentane-2,4-diol
SMILESCC(O)C(C)C(C)O.CCCCCCCCCCCC(=O)O.O=C(O)c1ccccc1
InChIInChI=1S/C12H24O2.C7H6O2.C6H14O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;8-7(9)6-4-2-1-3-5-6;1-4(5(2)7)6(3)8/h2-11H2,1H3,(H,13,14);1-5H,(H,8,9);4-8H,1-3H3
InChIKeyMOGDXUAVGJWMRF-UHFFFAOYSA-N
MW440.62 g/mol
LogP5.76
Rot. Bonds13

About benzoic acid;dodecanoic acid;3-methylpentane-2,4-diol

benzoic acid;dodecanoic acid;3-methylpentane-2,4-diol (PubChem CID 159623984) has the molecular formula C25H44O6 and a molecular weight of 440.62 g/mol. Its IUPAC name is benzoic acid;dodecanoic acid;3-methylpentane-2,4-diol.

Molecular Properties

Compound Namebenzoic acid;dodecanoic acid;3-methylpentane-2,4-diol
PubChem CID159623984
Molecular FormulaC25H44O6
Molecular Weight440.62 g/mol
Exact Mass440.31
IUPAC Namebenzoic acid;dodecanoic acid;3-methylpentane-2,4-diol
SMILESCC(O)C(C)C(C)O.CCCCCCCCCCCC(=O)O.O=C(O)c1ccccc1
InChIInChI=1S/C12H24O2.C7H6O2.C6H14O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;8-7(9)6-4-2-1-3-5-6;1-4(5(2)7)6(3)8/h2-11H2,1H3,(H,13,14);1-5H,(H,8,9);4-8H,1-3H3
InChIKeyMOGDXUAVGJWMRF-UHFFFAOYSA-N
XLogP5.76
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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benzoic acid;hexan-1-ol
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benzoic acid;tridecan-1-ol
CID 67710151
1-phenylheptadecan-1-one
CID 577626
benzoic acid;3-methylheptane-2,4-diol
CID 174643934
benzene;hexadecanoic acid
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Frequently Asked Questions

What is the IUPAC name of benzoic acid;dodecanoic acid;3-methylpentane-2,4-diol?
The IUPAC name of benzoic acid;dodecanoic acid;3-methylpentane-2,4-diol (CID 159623984) is benzoic acid;dodecanoic acid;3-methylpentane-2,4-diol.
What is the SMILES notation for benzoic acid;dodecanoic acid;3-methylpentane-2,4-diol?
The canonical SMILES for benzoic acid;dodecanoic acid;3-methylpentane-2,4-diol is CC(O)C(C)C(C)O.CCCCCCCCCCCC(=O)O.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;dodecanoic acid;3-methylpentane-2,4-diol?
The InChIKey is MOGDXUAVGJWMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.C7H6O2.C6H14O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;8-7(9)6-4-2-1-3-5-6;1-4(5(2)7)6(3)8/h2-11H2,1H3,(H,13,14);1-5H,(H,8,9);4-8H,1-3H3.
What are the key properties of benzoic acid;dodecanoic acid;3-methylpentane-2,4-diol?
benzoic acid;dodecanoic acid;3-methylpentane-2,4-diol has a molecular weight of 440.62 g/mol, XLogP of 5.76, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;dodecanoic acid;3-methylpentane-2,4-diol is sourced from PubChem (CID 159623984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).