hexyl hexanoate

C12H24O2 — CID 22873

IUPAChexyl hexanoate
SMILESCCCCCCOC(=O)CCCCC
InChIInChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3
InChIKeyNCDCLPBOMHPFCV-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.69
Rot. Bonds9

About hexyl hexanoate

hexyl hexanoate (PubChem CID 22873) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is hexyl hexanoate.

Molecular Properties

Compound Namehexyl hexanoate
PubChem CID22873
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Namehexyl hexanoate
SMILESCCCCCCOC(=O)CCCCC
InChIInChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3
InChIKeyNCDCLPBOMHPFCV-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.69
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

Dimethyladipate
CID 12329
Ethyl hexanoate
CID 31265
Hexyl acetate
CID 8908
Methyl hexanoate
CID 7824
Ethyl Heptanoate
CID 7797
Diethyl Sebacate
CID 8049
Ethyl Dodecanoate
CID 7800
epsilon-CAPROLACTONE
CID 10401
Hexyl Octanoate
CID 14228
Hexyl isobutyrate
CID 16872
Heptyl butyrate
CID 62592
Methyl heptanoate
CID 7826

Frequently Asked Questions

What is the IUPAC name of hexyl hexanoate?
The IUPAC name of hexyl hexanoate (CID 22873) is hexyl hexanoate.
What is the SMILES notation for hexyl hexanoate?
The canonical SMILES for hexyl hexanoate is CCCCCCOC(=O)CCCCC.
What is the InChIKey of hexyl hexanoate?
The InChIKey is NCDCLPBOMHPFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3.
What are the key properties of hexyl hexanoate?
hexyl hexanoate has a molecular weight of 200.32 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl hexanoate is sourced from PubChem (CID 22873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).