decanoic acid;4,4-dimethylpentane-1,2-diol

C17H36O4 — CID 162197076

IUPACdecanoic acid;4,4-dimethylpentane-1,2-diol
SMILESCC(C)(C)CC(O)CO.CCCCCCCCCC(=O)O
InChIInChI=1S/C10H20O2.C7H16O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-7(2,3)4-6(9)5-8/h2-9H2,1H3,(H,11,12);6,8-9H,4-5H2,1-3H3
InChIKeyZRBUGTUYEFQASO-UHFFFAOYSA-N
MW304.47 g/mol
LogP3.99
Rot. Bonds10

About decanoic acid;4,4-dimethylpentane-1,2-diol

decanoic acid;4,4-dimethylpentane-1,2-diol (PubChem CID 162197076) has the molecular formula C17H36O4 and a molecular weight of 304.47 g/mol. Its IUPAC name is decanoic acid;4,4-dimethylpentane-1,2-diol.

Molecular Properties

Compound Namedecanoic acid;4,4-dimethylpentane-1,2-diol
PubChem CID162197076
Molecular FormulaC17H36O4
Molecular Weight304.47 g/mol
Exact Mass304.26
IUPAC Namedecanoic acid;4,4-dimethylpentane-1,2-diol
SMILESCC(C)(C)CC(O)CO.CCCCCCCCCC(=O)O
InChIInChI=1S/C10H20O2.C7H16O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-7(2,3)4-6(9)5-8/h2-9H2,1H3,(H,11,12);6,8-9H,4-5H2,1-3H3
InChIKeyZRBUGTUYEFQASO-UHFFFAOYSA-N
XLogP3.99
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 53.99
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

propane-1,2,3-triol;tetradecanoic acid
CID 19606662
decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol)
CID 175774423
docosanoic acid;hexakis(propane-1,2,3-triol)
CID 161031010
hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid)
CID 161223190
nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 159219388
pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol)
CID 161420599
dodecakis(octanoic acid);decakis(propane-1,2,3-triol)
CID 173131285
hexakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 160909633
tetrakis(decanoic acid);pentakis(propane-1,2,3-triol)
CID 159712204
tetrakis(dodecanoic acid);pentakis(propane-1,2,3-triol)
CID 162108815
decanoic acid;octanoic acid;decakis(propane-1,2,3-triol)
CID 173290043
docosanoic acid;tris(propane-1,2,3-triol)
CID 163939719

Frequently Asked Questions

What is the IUPAC name of decanoic acid;4,4-dimethylpentane-1,2-diol?
The IUPAC name of decanoic acid;4,4-dimethylpentane-1,2-diol (CID 162197076) is decanoic acid;4,4-dimethylpentane-1,2-diol.
What is the SMILES notation for decanoic acid;4,4-dimethylpentane-1,2-diol?
The canonical SMILES for decanoic acid;4,4-dimethylpentane-1,2-diol is CC(C)(C)CC(O)CO.CCCCCCCCCC(=O)O.
What is the InChIKey of decanoic acid;4,4-dimethylpentane-1,2-diol?
The InChIKey is ZRBUGTUYEFQASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.C7H16O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-7(2,3)4-6(9)5-8/h2-9H2,1H3,(H,11,12);6,8-9H,4-5H2,1-3H3.
What are the key properties of decanoic acid;4,4-dimethylpentane-1,2-diol?
decanoic acid;4,4-dimethylpentane-1,2-diol has a molecular weight of 304.47 g/mol, XLogP of 3.99, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decanoic acid;4,4-dimethylpentane-1,2-diol is sourced from PubChem (CID 162197076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).