heptadecan-9-yl hexanoate

C23H46O2 — CID 163299458

IUPACheptadecan-9-yl hexanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCC
InChIInChI=1S/C23H46O2/c1-4-7-10-12-14-17-19-22(20-18-15-13-11-8-5-2)25-23(24)21-16-9-6-3/h22H,4-21H2,1-3H3
InChIKeyRNOMPVCENBEYQI-UHFFFAOYSA-N
MW354.62 g/mol
LogP7.98
Rot. Bonds19

About heptadecan-9-yl hexanoate

heptadecan-9-yl hexanoate (PubChem CID 163299458) has the molecular formula C23H46O2 and a molecular weight of 354.62 g/mol. Its IUPAC name is heptadecan-9-yl hexanoate.

Molecular Properties

Compound Nameheptadecan-9-yl hexanoate
PubChem CID163299458
Molecular FormulaC23H46O2
Molecular Weight354.62 g/mol
Exact Mass354.35
IUPAC Nameheptadecan-9-yl hexanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCC
InChIInChI=1S/C23H46O2/c1-4-7-10-12-14-17-19-22(20-18-15-13-11-8-5-2)25-23(24)21-16-9-6-3/h22H,4-21H2,1-3H3
InChIKeyRNOMPVCENBEYQI-UHFFFAOYSA-N
XLogP7.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.62
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze heptadecan-9-yl hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
nonan-5-yl octanoate
CID 175395766
henicosan-11-yl 9-oxooctadecanoate
CID 170650514
diheptadecan-9-yl 8-oxopentadecanedioate
CID 168798841
henicosan-11-yl 7-oxooctadecanoate
CID 171774127
7-docosanoyloxytetracosanoic acid
CID 133050791
15-tetracosanoyloxydocosanoic acid
CID 133051688

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl hexanoate?
The IUPAC name of heptadecan-9-yl hexanoate (CID 163299458) is heptadecan-9-yl hexanoate.
What is the SMILES notation for heptadecan-9-yl hexanoate?
The canonical SMILES for heptadecan-9-yl hexanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCC.
What is the InChIKey of heptadecan-9-yl hexanoate?
The InChIKey is RNOMPVCENBEYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O2/c1-4-7-10-12-14-17-19-22(20-18-15-13-11-8-5-2)25-23(24)21-16-9-6-3/h22H,4-21H2,1-3H3.
What are the key properties of heptadecan-9-yl hexanoate?
heptadecan-9-yl hexanoate has a molecular weight of 354.62 g/mol, XLogP of 7.98, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl hexanoate is sourced from PubChem (CID 163299458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).