decyl 2-methylhexanoate

C17H34O2 — CID 86220664

IUPACdecyl 2-methylhexanoate
SMILESCCCCCCCCCCOC(=O)C(C)CCCC
InChIInChI=1S/C17H34O2/c1-4-6-8-9-10-11-12-13-15-19-17(18)16(3)14-7-5-2/h16H,4-15H2,1-3H3
InChIKeyVDAXXANQJGOYND-UHFFFAOYSA-N
MW270.46 g/mol
LogP5.50
Rot. Bonds13

About decyl 2-methylhexanoate

decyl 2-methylhexanoate (PubChem CID 86220664) has the molecular formula C17H34O2 and a molecular weight of 270.46 g/mol. Its IUPAC name is decyl 2-methylhexanoate.

Molecular Properties

Compound Namedecyl 2-methylhexanoate
PubChem CID86220664
Molecular FormulaC17H34O2
Molecular Weight270.46 g/mol
Exact Mass270.26
IUPAC Namedecyl 2-methylhexanoate
SMILESCCCCCCCCCCOC(=O)C(C)CCCC
InChIInChI=1S/C17H34O2/c1-4-6-8-9-10-11-12-13-15-19-17(18)16(3)14-7-5-2/h16H,4-15H2,1-3H3
InChIKeyVDAXXANQJGOYND-UHFFFAOYSA-N
XLogP5.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 55.50
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

dodecyl 2-methylhexanoate
CID 20682052
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 decyl 2-methylhexanoate?
The IUPAC name of decyl 2-methylhexanoate (CID 86220664) is decyl 2-methylhexanoate.
What is the SMILES notation for decyl 2-methylhexanoate?
The canonical SMILES for decyl 2-methylhexanoate is CCCCCCCCCCOC(=O)C(C)CCCC.
What is the InChIKey of decyl 2-methylhexanoate?
The InChIKey is VDAXXANQJGOYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2/c1-4-6-8-9-10-11-12-13-15-19-17(18)16(3)14-7-5-2/h16H,4-15H2,1-3H3.
What are the key properties of decyl 2-methylhexanoate?
decyl 2-methylhexanoate has a molecular weight of 270.46 g/mol, XLogP of 5.50, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-methylhexanoate is sourced from PubChem (CID 86220664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).