3-methylbutyl tetradecanoate;tetradecane

C33H68O2 — CID 174806569

IUPAC3-methylbutyl tetradecanoate;tetradecane
SMILESCCCCCCCCCCCCCC.CCCCCCCCCCCCCC(=O)OCCC(C)C
InChIInChI=1S/C19H38O2.C14H30/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(20)21-17-16-18(2)3;1-3-5-7-9-11-13-14-12-10-8-6-4-2/h18H,4-17H2,1-3H3;3-14H2,1-2H3
InChIKeyRSDPAHFYGGVPSD-UHFFFAOYSA-N
MW496.91 g/mol
LogP11.98
Rot. Bonds26

About 3-methylbutyl tetradecanoate;tetradecane

3-methylbutyl tetradecanoate;tetradecane (PubChem CID 174806569) has the molecular formula C33H68O2 and a molecular weight of 496.91 g/mol. Its IUPAC name is 3-methylbutyl tetradecanoate;tetradecane.

Molecular Properties

Compound Name3-methylbutyl tetradecanoate;tetradecane
PubChem CID174806569
Molecular FormulaC33H68O2
Molecular Weight496.91 g/mol
Exact Mass496.52
IUPAC Name3-methylbutyl tetradecanoate;tetradecane
SMILESCCCCCCCCCCCCCC.CCCCCCCCCCCCCC(=O)OCCC(C)C
InChIInChI=1S/C19H38O2.C14H30/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(20)21-17-16-18(2)3;1-3-5-7-9-11-13-14-12-10-8-6-4-2/h18H,4-17H2,1-3H3;3-14H2,1-2H3
InChIKeyRSDPAHFYGGVPSD-UHFFFAOYSA-N
XLogP11.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.91
LogP ≤ 511.98
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

3-methylbutyl nonadecanoate
CID 139899156
6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate
CID 91713897
5-O-(3-methylbutyl) 1-O-tridecyl pentanedioate
CID 91708740
bis(3-methylbutyl) tetradecanedioate
CID 87116358
1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695964
1-O-heptadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695965
3-methylbutyl (Z)-hexadec-9-enoate
CID 87383164
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307
heptadecyl 15-methylhexadecanoate
CID 175500056

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl tetradecanoate;tetradecane?
The IUPAC name of 3-methylbutyl tetradecanoate;tetradecane (CID 174806569) is 3-methylbutyl tetradecanoate;tetradecane.
What is the SMILES notation for 3-methylbutyl tetradecanoate;tetradecane?
The canonical SMILES for 3-methylbutyl tetradecanoate;tetradecane is CCCCCCCCCCCCCC.CCCCCCCCCCCCCC(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl tetradecanoate;tetradecane?
The InChIKey is RSDPAHFYGGVPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2.C14H30/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(20)21-17-16-18(2)3;1-3-5-7-9-11-13-14-12-10-8-6-4-2/h18H,4-17H2,1-3H3;3-14H2,1-2H3.
What are the key properties of 3-methylbutyl tetradecanoate;tetradecane?
3-methylbutyl tetradecanoate;tetradecane has a molecular weight of 496.91 g/mol, XLogP of 11.98, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl tetradecanoate;tetradecane is sourced from PubChem (CID 174806569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).