octadecan-7-yl propanoate

C21H42O2 — CID 87732278

IUPACoctadecan-7-yl propanoate
SMILESCCCCCCCCCCCC(CCCCCC)OC(=O)CC
InChIInChI=1S/C21H42O2/c1-4-7-9-11-12-13-14-15-17-19-20(23-21(22)6-3)18-16-10-8-5-2/h20H,4-19H2,1-3H3
InChIKeyNWCPCMFJLJPQSI-UHFFFAOYSA-N
MW326.56 g/mol
LogP7.20
Rot. Bonds17

About octadecan-7-yl propanoate

octadecan-7-yl propanoate (PubChem CID 87732278) has the molecular formula C21H42O2 and a molecular weight of 326.56 g/mol. Its IUPAC name is octadecan-7-yl propanoate.

Molecular Properties

Compound Nameoctadecan-7-yl propanoate
PubChem CID87732278
Molecular FormulaC21H42O2
Molecular Weight326.56 g/mol
Exact Mass326.32
IUPAC Nameoctadecan-7-yl propanoate
SMILESCCCCCCCCCCCC(CCCCCC)OC(=O)CC
InChIInChI=1S/C21H42O2/c1-4-7-9-11-12-13-14-15-17-19-20(23-21(22)6-3)18-16-10-8-5-2/h20H,4-19H2,1-3H3
InChIKeyNWCPCMFJLJPQSI-UHFFFAOYSA-N
XLogP7.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.56
LogP ≤ 57.20
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

tetradecan-6-yl propanoate
CID 15483723
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
pentadecan-8-yl butanoate
CID 164875629
heptadecan-9-yl hexanoate
CID 163299458
1-propanoyloxyoctadecyl propanoate
CID 154386000
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate
CID 166581988
heptadecan-9-yl 3-hydroxypropanoate
CID 172555387

Frequently Asked Questions

What is the IUPAC name of octadecan-7-yl propanoate?
The IUPAC name of octadecan-7-yl propanoate (CID 87732278) is octadecan-7-yl propanoate.
What is the SMILES notation for octadecan-7-yl propanoate?
The canonical SMILES for octadecan-7-yl propanoate is CCCCCCCCCCCC(CCCCCC)OC(=O)CC.
What is the InChIKey of octadecan-7-yl propanoate?
The InChIKey is NWCPCMFJLJPQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-4-7-9-11-12-13-14-15-17-19-20(23-21(22)6-3)18-16-10-8-5-2/h20H,4-19H2,1-3H3.
What are the key properties of octadecan-7-yl propanoate?
octadecan-7-yl propanoate has a molecular weight of 326.56 g/mol, XLogP of 7.20, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecan-7-yl propanoate is sourced from PubChem (CID 87732278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).