3-methylbutyl 2-decyl-3-hydroxy-3-octyltetradecanoate

C37H74O3 — CID 141460506

IUPAC3-methylbutyl 2-decyl-3-hydroxy-3-octyltetradecanoate
SMILESCCCCCCCCCCCC(O)(CCCCCCCC)C(CCCCCCCCCC)C(=O)OCCC(C)C
InChIInChI=1S/C37H74O3/c1-6-9-12-15-18-20-22-25-28-32-37(39,31-27-24-17-14-11-8-3)35(36(38)40-33-30-34(4)5)29-26-23-21-19-16-13-10-7-2/h34-35,39H,6-33H2,1-5H3
InChIKeyNPKWICDHSMBRHG-UHFFFAOYSA-N
MW567.00 g/mol
LogP12.13
Rot. Bonds31

About 3-methylbutyl 2-decyl-3-hydroxy-3-octyltetradecanoate

3-methylbutyl 2-decyl-3-hydroxy-3-octyltetradecanoate (PubChem CID 141460506) has the molecular formula C37H74O3 and a molecular weight of 567.00 g/mol. Its IUPAC name is 3-methylbutyl 2-decyl-3-hydroxy-3-octyltetradecanoate.

Molecular Properties

Compound Name3-methylbutyl 2-decyl-3-hydroxy-3-octyltetradecanoate
PubChem CID141460506
Molecular FormulaC37H74O3
Molecular Weight567.00 g/mol
Exact Mass566.56
IUPAC Name3-methylbutyl 2-decyl-3-hydroxy-3-octyltetradecanoate
SMILESCCCCCCCCCCCC(O)(CCCCCCCC)C(CCCCCCCCCC)C(=O)OCCC(C)C
InChIInChI=1S/C37H74O3/c1-6-9-12-15-18-20-22-25-28-32-37(39,31-27-24-17-14-11-8-3)35(36(38)40-33-30-34(4)5)29-26-23-21-19-16-13-10-7-2/h34-35,39H,6-33H2,1-5H3
InChIKeyNPKWICDHSMBRHG-UHFFFAOYSA-N
XLogP12.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.00
LogP ≤ 512.13
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

heptane;3-methylbutyl acetate
CID 89407384
tetradecyl 2-tert-butylhexadecanoate
CID 174632732
butyl 2-(trifluoromethyl)octanoate
CID 87943129
propyl 2-(trifluoromethyl)nonanoate
CID 87943473
3-methylbutyl tetradecanoate;tetradecane
CID 174806569
3-methylbutyl nonadecanoate
CID 139899156
1-O-(3-methylbutyl) 3-O-nonyl 2,2-dimethylpropanedioate
CID 91691712
calcium;3-methylbutyl acetate;bis(octadecanoate)
CID 174809454
bis(7-methyloctyl) 2-undecylpropanedioate
CID 87652983
16-methylheptadecyl (2S)-2-hexyldecanoate
CID 99121761
1-O-hexyl 3-O-(3-methylbutyl) propanedioate
CID 91703569
1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695964

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-decyl-3-hydroxy-3-octyltetradecanoate?
The IUPAC name of 3-methylbutyl 2-decyl-3-hydroxy-3-octyltetradecanoate (CID 141460506) is 3-methylbutyl 2-decyl-3-hydroxy-3-octyltetradecanoate.
What is the SMILES notation for 3-methylbutyl 2-decyl-3-hydroxy-3-octyltetradecanoate?
The canonical SMILES for 3-methylbutyl 2-decyl-3-hydroxy-3-octyltetradecanoate is CCCCCCCCCCCC(O)(CCCCCCCC)C(CCCCCCCCCC)C(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl 2-decyl-3-hydroxy-3-octyltetradecanoate?
The InChIKey is NPKWICDHSMBRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74O3/c1-6-9-12-15-18-20-22-25-28-32-37(39,31-27-24-17-14-11-8-3)35(36(38)40-33-30-34(4)5)29-26-23-21-19-16-13-10-7-2/h34-35,39H,6-33H2,1-5H3.
What are the key properties of 3-methylbutyl 2-decyl-3-hydroxy-3-octyltetradecanoate?
3-methylbutyl 2-decyl-3-hydroxy-3-octyltetradecanoate has a molecular weight of 567.00 g/mol, XLogP of 12.13, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-decyl-3-hydroxy-3-octyltetradecanoate is sourced from PubChem (CID 141460506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).