heptadecan-8-yl prop-2-enoate

C20H38O2 — CID 121420657

IUPACheptadecan-8-yl prop-2-enoate
SMILESC=CC(=O)OC(CCCCCCC)CCCCCCCCC
InChIInChI=1S/C20H38O2/c1-4-7-9-11-12-14-16-18-19(22-20(21)6-3)17-15-13-10-8-5-2/h6,19H,3-5,7-18H2,1-2H3
InChIKeyDOKLMYFDYDCTDV-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.59
Rot. Bonds16

About heptadecan-8-yl prop-2-enoate

heptadecan-8-yl prop-2-enoate (PubChem CID 121420657) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is heptadecan-8-yl prop-2-enoate.

Molecular Properties

Compound Nameheptadecan-8-yl prop-2-enoate
PubChem CID121420657
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Nameheptadecan-8-yl prop-2-enoate
SMILESC=CC(=O)OC(CCCCCCC)CCCCCCCCC
InChIInChI=1S/C20H38O2/c1-4-7-9-11-12-14-16-18-19(22-20(21)6-3)17-15-13-10-8-5-2/h6,19H,3-5,7-18H2,1-2H3
InChIKeyDOKLMYFDYDCTDV-UHFFFAOYSA-N
XLogP6.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

octadecan-6-yl prop-2-enoate
CID 91523695
tridecan-5-yl prop-2-enoate
CID 141073146
pentadecan-4-yl prop-2-enoate
CID 543287
dodecan-3-yl prop-2-enoate
CID 543279
6-prop-2-enoyloxydodecyl prop-2-enoate
CID 151920559
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
nonadec-1-en-4-yl prop-2-enoate
CID 11393552
3-prop-2-enoyloxypentadecanoic acid
CID 57233107
octan-3-yl prop-2-enoate;prop-2-enoic acid
CID 87087074
ethanol;octan-3-yl prop-2-enoate
CID 158914224
2-prop-2-enoyloxyheptyl prop-2-enoate
CID 123616440
1-prop-2-enoyloxyheptyl prop-2-enoate
CID 54470865

Frequently Asked Questions

What is the IUPAC name of heptadecan-8-yl prop-2-enoate?
The IUPAC name of heptadecan-8-yl prop-2-enoate (CID 121420657) is heptadecan-8-yl prop-2-enoate.
What is the SMILES notation for heptadecan-8-yl prop-2-enoate?
The canonical SMILES for heptadecan-8-yl prop-2-enoate is C=CC(=O)OC(CCCCCCC)CCCCCCCCC.
What is the InChIKey of heptadecan-8-yl prop-2-enoate?
The InChIKey is DOKLMYFDYDCTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-4-7-9-11-12-14-16-18-19(22-20(21)6-3)17-15-13-10-8-5-2/h6,19H,3-5,7-18H2,1-2H3.
What are the key properties of heptadecan-8-yl prop-2-enoate?
heptadecan-8-yl prop-2-enoate has a molecular weight of 310.52 g/mol, XLogP of 6.59, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-8-yl prop-2-enoate is sourced from PubChem (CID 121420657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).