hexyl 2-butyl-2-ethyl-3-propan-2-ylhexadecanoate

C31H62O2 — CID 142796110

IUPAChexyl 2-butyl-2-ethyl-3-propan-2-ylhexadecanoate
SMILESCCCCCCCCCCCCCC(C(C)C)C(CC)(CCCC)C(=O)OCCCCCC
InChIInChI=1S/C31H62O2/c1-7-11-14-16-17-18-19-20-21-22-23-25-29(28(5)6)31(10-4,26-13-9-3)30(32)33-27-24-15-12-8-2/h28-29H,7-27H2,1-6H3
InChIKeyPNKPBJUVNRFZBS-UHFFFAOYSA-N
MW466.84 g/mol
LogP10.67
Rot. Bonds24

About hexyl 2-butyl-2-ethyl-3-propan-2-ylhexadecanoate

hexyl 2-butyl-2-ethyl-3-propan-2-ylhexadecanoate (PubChem CID 142796110) has the molecular formula C31H62O2 and a molecular weight of 466.84 g/mol. Its IUPAC name is hexyl 2-butyl-2-ethyl-3-propan-2-ylhexadecanoate.

Molecular Properties

Compound Namehexyl 2-butyl-2-ethyl-3-propan-2-ylhexadecanoate
PubChem CID142796110
Molecular FormulaC31H62O2
Molecular Weight466.84 g/mol
Exact Mass466.47
IUPAC Namehexyl 2-butyl-2-ethyl-3-propan-2-ylhexadecanoate
SMILESCCCCCCCCCCCCCC(C(C)C)C(CC)(CCCC)C(=O)OCCCCCC
InChIInChI=1S/C31H62O2/c1-7-11-14-16-17-18-19-20-21-22-23-25-29(28(5)6)31(10-4,26-13-9-3)30(32)33-27-24-15-12-8-2/h28-29H,7-27H2,1-6H3
InChIKeyPNKPBJUVNRFZBS-UHFFFAOYSA-N
XLogP10.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.84
LogP ≤ 510.67
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

butyl 2-butyl-2-propan-2-ylhexanoate
CID 175170157
(3-dodecoxycarbonyl-3-ethylpentan-2-yl)phosphonic acid
CID 87376737
pentyl 11-amino-2,2,12-trimethyltridecanoate
CID 20518074
1-O-hexadecyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate
CID 91709081
1-O-(3-methylbutyl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91705368
1-O-(3-methylbutyl) 3-O-octadecyl 2,2-diethylpropanedioate
CID 91709082
1-O-(3-methylbutyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91705470
didecyl 3,12-didecyl-2,2,13,13-tetramethyltetradecanedioate
CID 140868250
dioctadecyl 2-heptadecylpropanedioate
CID 146623140
1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
CID 91707351
1-O-pentadecyl 3-O-undecyl 2,2-diethylpropanedioate
CID 91707362
1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
CID 91706134

Frequently Asked Questions

What is the IUPAC name of hexyl 2-butyl-2-ethyl-3-propan-2-ylhexadecanoate?
The IUPAC name of hexyl 2-butyl-2-ethyl-3-propan-2-ylhexadecanoate (CID 142796110) is hexyl 2-butyl-2-ethyl-3-propan-2-ylhexadecanoate.
What is the SMILES notation for hexyl 2-butyl-2-ethyl-3-propan-2-ylhexadecanoate?
The canonical SMILES for hexyl 2-butyl-2-ethyl-3-propan-2-ylhexadecanoate is CCCCCCCCCCCCCC(C(C)C)C(CC)(CCCC)C(=O)OCCCCCC.
What is the InChIKey of hexyl 2-butyl-2-ethyl-3-propan-2-ylhexadecanoate?
The InChIKey is PNKPBJUVNRFZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62O2/c1-7-11-14-16-17-18-19-20-21-22-23-25-29(28(5)6)31(10-4,26-13-9-3)30(32)33-27-24-15-12-8-2/h28-29H,7-27H2,1-6H3.
What are the key properties of hexyl 2-butyl-2-ethyl-3-propan-2-ylhexadecanoate?
hexyl 2-butyl-2-ethyl-3-propan-2-ylhexadecanoate has a molecular weight of 466.84 g/mol, XLogP of 10.67, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-butyl-2-ethyl-3-propan-2-ylhexadecanoate is sourced from PubChem (CID 142796110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).