butyl 12-hydroxydodecanoate

C16H32O3 — CID 18364328

IUPACbutyl 12-hydroxydodecanoate
SMILESCCCCOC(=O)CCCCCCCCCCCO
InChIInChI=1S/C16H32O3/c1-2-3-15-19-16(18)13-11-9-7-5-4-6-8-10-12-14-17/h17H,2-15H2,1H3
InChIKeyHNTZVINOMOGHRR-UHFFFAOYSA-N
MW272.43 g/mol
LogP4.22
Rot. Bonds14

About butyl 12-hydroxydodecanoate

butyl 12-hydroxydodecanoate (PubChem CID 18364328) has the molecular formula C16H32O3 and a molecular weight of 272.43 g/mol. Its IUPAC name is butyl 12-hydroxydodecanoate.

Molecular Properties

Compound Namebutyl 12-hydroxydodecanoate
PubChem CID18364328
Molecular FormulaC16H32O3
Molecular Weight272.43 g/mol
Exact Mass272.24
IUPAC Namebutyl 12-hydroxydodecanoate
SMILESCCCCOC(=O)CCCCCCCCCCCO
InChIInChI=1S/C16H32O3/c1-2-3-15-19-16(18)13-11-9-7-5-4-6-8-10-12-14-17/h17H,2-15H2,1H3
InChIKeyHNTZVINOMOGHRR-UHFFFAOYSA-N
XLogP4.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 7-hydroxyheptanoate
CID 54028620
34-hydroxytetratriacontyl dodecanoate
CID 166097619
12-hydroxydodecyl dodecanoate
CID 23320424
31-hydroxyhentriacontyl dodecanoate
CID 166097629
6-hydroxyhexyl octanoate
CID 23036666
9-hydroxynonyl nonanoate
CID 171474972
16-hydroxyhexadecyl dodecanoate
CID 166098146
12-hydroxydodecyl icosanoate
CID 170849788
dibutyl heptadecanedioate
CID 87117348
1-O-decyl 5-O-(4-hydroxybutyl) pentanedioate
CID 71420059
1-O-butyl 6-O-(2-hydroxyethyl) hexanedioate
CID 87069047
butyl dodecanoate;stannane
CID 173127459

Frequently Asked Questions

What is the IUPAC name of butyl 12-hydroxydodecanoate?
The IUPAC name of butyl 12-hydroxydodecanoate (CID 18364328) is butyl 12-hydroxydodecanoate.
What is the SMILES notation for butyl 12-hydroxydodecanoate?
The canonical SMILES for butyl 12-hydroxydodecanoate is CCCCOC(=O)CCCCCCCCCCCO.
What is the InChIKey of butyl 12-hydroxydodecanoate?
The InChIKey is HNTZVINOMOGHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3/c1-2-3-15-19-16(18)13-11-9-7-5-4-6-8-10-12-14-17/h17H,2-15H2,1H3.
What are the key properties of butyl 12-hydroxydodecanoate?
butyl 12-hydroxydodecanoate has a molecular weight of 272.43 g/mol, XLogP of 4.22, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 12-hydroxydodecanoate is sourced from PubChem (CID 18364328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).