dodecyl 2-methylhexanoate

C19H38O2 — CID 20682052

IUPACdodecyl 2-methylhexanoate
SMILESCCCCCCCCCCCCOC(=O)C(C)CCCC
InChIInChI=1S/C19H38O2/c1-4-6-8-9-10-11-12-13-14-15-17-21-19(20)18(3)16-7-5-2/h18H,4-17H2,1-3H3
InChIKeyHHCZJYLZRRHSAF-UHFFFAOYSA-N
MW298.51 g/mol
LogP6.28
Rot. Bonds15

About dodecyl 2-methylhexanoate

dodecyl 2-methylhexanoate (PubChem CID 20682052) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is dodecyl 2-methylhexanoate.

Molecular Properties

Compound Namedodecyl 2-methylhexanoate
PubChem CID20682052
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Namedodecyl 2-methylhexanoate
SMILESCCCCCCCCCCCCOC(=O)C(C)CCCC
InChIInChI=1S/C19H38O2/c1-4-6-8-9-10-11-12-13-14-15-17-21-19(20)18(3)16-7-5-2/h18H,4-17H2,1-3H3
InChIKeyHHCZJYLZRRHSAF-UHFFFAOYSA-N
XLogP6.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 56.28
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

decyl 2-methylhexanoate
CID 86220664
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
butyl 2-methyloctanoate
CID 54180722
5-methylhexyl 2-methylheptanoate
CID 18757740
propyl 2-methylhexanoate
CID 15464658
dioctyl 2-methylnonadecanedioate
CID 87117577
diheptyl 2-methyltridecanedioate
CID 87116309
ethyl 2-methylhexanoate
CID 12714009
tetradecyl (2S,3R)-2-amino-3-methylpentanoate
CID 6451751
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
dodecyl (2S)-2-amino-3-methylpentanoate
CID 88628969

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-methylhexanoate?
The IUPAC name of dodecyl 2-methylhexanoate (CID 20682052) is dodecyl 2-methylhexanoate.
What is the SMILES notation for dodecyl 2-methylhexanoate?
The canonical SMILES for dodecyl 2-methylhexanoate is CCCCCCCCCCCCOC(=O)C(C)CCCC.
What is the InChIKey of dodecyl 2-methylhexanoate?
The InChIKey is HHCZJYLZRRHSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2/c1-4-6-8-9-10-11-12-13-14-15-17-21-19(20)18(3)16-7-5-2/h18H,4-17H2,1-3H3.
What are the key properties of dodecyl 2-methylhexanoate?
dodecyl 2-methylhexanoate has a molecular weight of 298.51 g/mol, XLogP of 6.28, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-methylhexanoate is sourced from PubChem (CID 20682052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).