4-methyldec-3-en-5-ol;pentyl 2-hydroxybenzoate

C23H38O4 — CID 70269457

IUPAC4-methyldec-3-en-5-ol;pentyl 2-hydroxybenzoate
SMILESCCC=C(C)C(O)CCCCC.CCCCCOC(=O)c1ccccc1O
InChIInChI=1S/C12H16O3.C11H22O/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13;1-4-6-7-9-11(12)10(3)8-5-2/h4-5,7-8,13H,2-3,6,9H2,1H3;8,11-12H,4-7,9H2,1-3H3
InChIKeyQNVSEQYHUXOKBL-UHFFFAOYSA-N
MW378.55 g/mol
LogP6.02
Rot. Bonds11

About 4-methyldec-3-en-5-ol;pentyl 2-hydroxybenzoate

4-methyldec-3-en-5-ol;pentyl 2-hydroxybenzoate (PubChem CID 70269457) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is 4-methyldec-3-en-5-ol;pentyl 2-hydroxybenzoate.

Molecular Properties

Compound Name4-methyldec-3-en-5-ol;pentyl 2-hydroxybenzoate
PubChem CID70269457
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name4-methyldec-3-en-5-ol;pentyl 2-hydroxybenzoate
SMILESCCC=C(C)C(O)CCCCC.CCCCCOC(=O)c1ccccc1O
InChIInChI=1S/C12H16O3.C11H22O/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13;1-4-6-7-9-11(12)10(3)8-5-2/h4-5,7-8,13H,2-3,6,9H2,1H3;8,11-12H,4-7,9H2,1-3H3
InChIKeyQNVSEQYHUXOKBL-UHFFFAOYSA-N
XLogP6.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

icosyl 2-hydroxybenzoate
CID 19044963
hexyl 2-hydroxybenzoate
CID 22629
hexacosyl 2-hydroxybenzoate
CID 19044965
calcium;hydride;tetradecyl 2-hydroxybenzoate
CID 174852965
sodium;hydride;octadecyl 2-hydroxybenzoate
CID 174913846
docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid
CID 67727649
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
magnesium;butyl 2-hydroxybenzoate;chromium;hydride
CID 174457991
diicosyl benzene-1,2-dicarboxylate
CID 22491819
ditridecyl benzene-1,2-dicarboxylate
CID 8379
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868

Frequently Asked Questions

What is the IUPAC name of 4-methyldec-3-en-5-ol;pentyl 2-hydroxybenzoate?
The IUPAC name of 4-methyldec-3-en-5-ol;pentyl 2-hydroxybenzoate (CID 70269457) is 4-methyldec-3-en-5-ol;pentyl 2-hydroxybenzoate.
What is the SMILES notation for 4-methyldec-3-en-5-ol;pentyl 2-hydroxybenzoate?
The canonical SMILES for 4-methyldec-3-en-5-ol;pentyl 2-hydroxybenzoate is CCC=C(C)C(O)CCCCC.CCCCCOC(=O)c1ccccc1O.
What is the InChIKey of 4-methyldec-3-en-5-ol;pentyl 2-hydroxybenzoate?
The InChIKey is QNVSEQYHUXOKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3.C11H22O/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13;1-4-6-7-9-11(12)10(3)8-5-2/h4-5,7-8,13H,2-3,6,9H2,1H3;8,11-12H,4-7,9H2,1-3H3.
What are the key properties of 4-methyldec-3-en-5-ol;pentyl 2-hydroxybenzoate?
4-methyldec-3-en-5-ol;pentyl 2-hydroxybenzoate has a molecular weight of 378.55 g/mol, XLogP of 6.02, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyldec-3-en-5-ol;pentyl 2-hydroxybenzoate is sourced from PubChem (CID 70269457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).