butyl 3-dodecylheptadecanoate

C33H66O2 — CID 23148765

IUPACbutyl 3-dodecylheptadecanoate
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCC)CC(=O)OCCCC
InChIInChI=1S/C33H66O2/c1-4-7-10-12-14-16-18-19-21-23-25-27-29-32(31-33(34)35-30-9-6-3)28-26-24-22-20-17-15-13-11-8-5-2/h32H,4-31H2,1-3H3
InChIKeyZRCWJFNGXHMFDZ-UHFFFAOYSA-N
MW494.89 g/mol
LogP11.74
Rot. Bonds29

About butyl 3-dodecylheptadecanoate

butyl 3-dodecylheptadecanoate (PubChem CID 23148765) has the molecular formula C33H66O2 and a molecular weight of 494.89 g/mol. Its IUPAC name is butyl 3-dodecylheptadecanoate.

Molecular Properties

Compound Namebutyl 3-dodecylheptadecanoate
PubChem CID23148765
Molecular FormulaC33H66O2
Molecular Weight494.89 g/mol
Exact Mass494.51
IUPAC Namebutyl 3-dodecylheptadecanoate
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCC)CC(=O)OCCCC
InChIInChI=1S/C33H66O2/c1-4-7-10-12-14-16-18-19-21-23-25-27-29-32(31-33(34)35-30-9-6-3)28-26-24-22-20-17-15-13-11-8-5-2/h32H,4-31H2,1-3H3
InChIKeyZRCWJFNGXHMFDZ-UHFFFAOYSA-N
XLogP11.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.89
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

nonyl 3-butyloctadecanoate
CID 175017137
azane;octyl 3-octylundecanoate
CID 175071049
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530
butyl 3-aminooctanoate
CID 87883876
2-butanoyloxyethyl 3-butylnonanoate
CID 174251847
2-propoxyethyl 3-octyltridecanoate
CID 23148822
ethyl 3-butylnonanoate
CID 131636821
dibutyl 3-ethyltridecanedioate
CID 87116234
dioctyl 3-ethyltridecanedioate
CID 87117223
2-(2-hydroxyethoxy)ethyl 3-decylpentadecanoate
CID 87784440
2-(2-hydroxyethoxy)ethyl 3-octyltridecanoate
CID 87784526
butyl 3-methyldodecanoate
CID 88963101

Frequently Asked Questions

What is the IUPAC name of butyl 3-dodecylheptadecanoate?
The IUPAC name of butyl 3-dodecylheptadecanoate (CID 23148765) is butyl 3-dodecylheptadecanoate.
What is the SMILES notation for butyl 3-dodecylheptadecanoate?
The canonical SMILES for butyl 3-dodecylheptadecanoate is CCCCCCCCCCCCCCC(CCCCCCCCCCCC)CC(=O)OCCCC.
What is the InChIKey of butyl 3-dodecylheptadecanoate?
The InChIKey is ZRCWJFNGXHMFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66O2/c1-4-7-10-12-14-16-18-19-21-23-25-27-29-32(31-33(34)35-30-9-6-3)28-26-24-22-20-17-15-13-11-8-5-2/h32H,4-31H2,1-3H3.
What are the key properties of butyl 3-dodecylheptadecanoate?
butyl 3-dodecylheptadecanoate has a molecular weight of 494.89 g/mol, XLogP of 11.74, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-dodecylheptadecanoate is sourced from PubChem (CID 23148765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).