1-hydroxybutyl tetradecanoate

C18H36O3 — CID 141075613

IUPAC1-hydroxybutyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(O)CCC
InChIInChI=1S/C18H36O3/c1-3-5-6-7-8-9-10-11-12-13-14-16-18(20)21-17(19)15-4-2/h17,19H,3-16H2,1-2H3
InChIKeyZHSBYSPRZQBWDR-UHFFFAOYSA-N
MW300.48 g/mol
LogP5.35
Rot. Bonds15

About 1-hydroxybutyl tetradecanoate

1-hydroxybutyl tetradecanoate (PubChem CID 141075613) has the molecular formula C18H36O3 and a molecular weight of 300.48 g/mol. Its IUPAC name is 1-hydroxybutyl tetradecanoate.

Molecular Properties

Compound Name1-hydroxybutyl tetradecanoate
PubChem CID141075613
Molecular FormulaC18H36O3
Molecular Weight300.48 g/mol
Exact Mass300.27
IUPAC Name1-hydroxybutyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(O)CCC
InChIInChI=1S/C18H36O3/c1-3-5-6-7-8-9-10-11-12-13-14-16-18(20)21-17(19)15-4-2/h17,19H,3-16H2,1-2H3
InChIKeyZHSBYSPRZQBWDR-UHFFFAOYSA-N
XLogP5.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.48
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis(1-hydroxybutyl) hexanedioate
CID 88811322
1-hydroxybutyl 6-hydroxyhexanoate
CID 87263583
10-(1-hydroxybutoxy)-10-oxodecanoate
CID 18183031
1-hydroxypropyl hexadecanoate
CID 20514368
1-hydroxypropyl tetradecanoate
CID 20514336
1-hydroxypropyl icosanoate
CID 155673375
1-hydroxybutyl hexanoate;2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 19805212
1-hydroxyhexyl (Z)-octadec-9-enoate
CID 88844535
5-decanoyloxyoctan-4-yl decanoate
CID 140526612
1-decanoyloxybutyl decanoate
CID 141030652
dihydroxymethyl nonanoate
CID 118275765
pentan-2-yl tetradecanoate
CID 18676710

Frequently Asked Questions

What is the IUPAC name of 1-hydroxybutyl tetradecanoate?
The IUPAC name of 1-hydroxybutyl tetradecanoate (CID 141075613) is 1-hydroxybutyl tetradecanoate.
What is the SMILES notation for 1-hydroxybutyl tetradecanoate?
The canonical SMILES for 1-hydroxybutyl tetradecanoate is CCCCCCCCCCCCCC(=O)OC(O)CCC.
What is the InChIKey of 1-hydroxybutyl tetradecanoate?
The InChIKey is ZHSBYSPRZQBWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3/c1-3-5-6-7-8-9-10-11-12-13-14-16-18(20)21-17(19)15-4-2/h17,19H,3-16H2,1-2H3.
What are the key properties of 1-hydroxybutyl tetradecanoate?
1-hydroxybutyl tetradecanoate has a molecular weight of 300.48 g/mol, XLogP of 5.35, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxybutyl tetradecanoate is sourced from PubChem (CID 141075613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).