decane-1,2-diol;decanoic acid

C20H42O4 — CID 174865520

IUPACdecane-1,2-diol;decanoic acid
SMILESCCCCCCCCC(O)CO.CCCCCCCCCC(=O)O
InChIInChI=1S/C10H22O2.C10H20O2/c1-2-3-4-5-6-7-8-10(12)9-11;1-2-3-4-5-6-7-8-9-10(11)12/h10-12H,2-9H2,1H3;2-9H2,1H3,(H,11,12)
InChIKeyUCOHENYGRQNFDH-UHFFFAOYSA-N
MW346.55 g/mol
LogP5.30
Rot. Bonds16

About decane-1,2-diol;decanoic acid

decane-1,2-diol;decanoic acid (PubChem CID 174865520) has the molecular formula C20H42O4 and a molecular weight of 346.55 g/mol. Its IUPAC name is decane-1,2-diol;decanoic acid.

Molecular Properties

Compound Namedecane-1,2-diol;decanoic acid
PubChem CID174865520
Molecular FormulaC20H42O4
Molecular Weight346.55 g/mol
Exact Mass346.31
IUPAC Namedecane-1,2-diol;decanoic acid
SMILESCCCCCCCCC(O)CO.CCCCCCCCCC(=O)O
InChIInChI=1S/C10H22O2.C10H20O2/c1-2-3-4-5-6-7-8-10(12)9-11;1-2-3-4-5-6-7-8-9-10(11)12/h10-12H,2-9H2,1H3;2-9H2,1H3,(H,11,12)
InChIKeyUCOHENYGRQNFDH-UHFFFAOYSA-N
XLogP5.30
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.55
LogP ≤ 55.30
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

(Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid
CID 158902601
(7S)-7-hydroxyoctadecanoic acid
CID 162672751
dodecakis(octanoic acid);decakis(propane-1,2,3-triol)
CID 173131285
docosanoic acid;hexakis(propane-1,2,3-triol)
CID 161031010
hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid)
CID 161223190
21-hydroxyheptacosanoic acid
CID 169277079
(9R)-9-hydroxytetradecanoic acid
CID 22822871
14-hydroxypentacosanoic acid
CID 169276940
12-hydroxyheptadecanoic acid
CID 15110021
9-hydroxytriacontanoic acid
CID 169277258
hexadecan-7-ol;octadecanoic acid
CID 174589795
9-hydroxyheptadecanoic acid
CID 86012010

Frequently Asked Questions

What is the IUPAC name of decane-1,2-diol;decanoic acid?
The IUPAC name of decane-1,2-diol;decanoic acid (CID 174865520) is decane-1,2-diol;decanoic acid.
What is the SMILES notation for decane-1,2-diol;decanoic acid?
The canonical SMILES for decane-1,2-diol;decanoic acid is CCCCCCCCC(O)CO.CCCCCCCCCC(=O)O.
What is the InChIKey of decane-1,2-diol;decanoic acid?
The InChIKey is UCOHENYGRQNFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2.C10H20O2/c1-2-3-4-5-6-7-8-10(12)9-11;1-2-3-4-5-6-7-8-9-10(11)12/h10-12H,2-9H2,1H3;2-9H2,1H3,(H,11,12).
What are the key properties of decane-1,2-diol;decanoic acid?
decane-1,2-diol;decanoic acid has a molecular weight of 346.55 g/mol, XLogP of 5.30, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decane-1,2-diol;decanoic acid is sourced from PubChem (CID 174865520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).