heptadecane;prop-2-enoic acid

C20H40O2 — CID 158681422

IUPACheptadecane;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCCCCCCCCCCCCCC
InChIInChI=1S/C17H36.C3H4O2/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-2-3(4)5/h3-17H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyIFEHMKXLOCVPNS-UHFFFAOYSA-N
MW312.54 g/mol
LogP7.13
Rot. Bonds15

About heptadecane;prop-2-enoic acid

heptadecane;prop-2-enoic acid (PubChem CID 158681422) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is heptadecane;prop-2-enoic acid.

Molecular Properties

Compound Nameheptadecane;prop-2-enoic acid
PubChem CID158681422
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Nameheptadecane;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCCCCCCCCCCCCCC
InChIInChI=1S/C17H36.C3H4O2/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-2-3(4)5/h3-17H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyIFEHMKXLOCVPNS-UHFFFAOYSA-N
XLogP7.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

icosane;nonadecane;bis(prop-2-enoic acid)
CID 173305512
octadecan-1-ol;prop-2-enoic acid
CID 88814637
hexadecan-1-ol;bis(prop-2-enoic acid)
CID 175738657
dodecan-1-amine;prop-2-enoic acid
CID 87328751
octadecan-1-amine;prop-2-enoic acid
CID 10427444
pentakis(2,2-bis(hydroxymethyl)propane-1,3-diol);prop-2-enoic acid;undecane
CID 158659155
octadecanoic acid;bis(prop-2-enoic acid);zinc
CID 173129108
prop-2-enoic acid;trioctylphosphane
CID 158882844
prop-2-enoic acid;undecan-6-one
CID 122573755
tetrakis(prop-2-enoic acid);bis(tridecane-1,1,1-triol)
CID 159232683
dodecane-1,1-diol;tris(prop-2-enoic acid)
CID 157166263
butan-1-ol;prop-2-enoic acid
CID 18402454

Frequently Asked Questions

What is the IUPAC name of heptadecane;prop-2-enoic acid?
The IUPAC name of heptadecane;prop-2-enoic acid (CID 158681422) is heptadecane;prop-2-enoic acid.
What is the SMILES notation for heptadecane;prop-2-enoic acid?
The canonical SMILES for heptadecane;prop-2-enoic acid is C=CC(=O)O.CCCCCCCCCCCCCCCCC.
What is the InChIKey of heptadecane;prop-2-enoic acid?
The InChIKey is IFEHMKXLOCVPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36.C3H4O2/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-2-3(4)5/h3-17H2,1-2H3;2H,1H2,(H,4,5).
What are the key properties of heptadecane;prop-2-enoic acid?
heptadecane;prop-2-enoic acid has a molecular weight of 312.54 g/mol, XLogP of 7.13, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecane;prop-2-enoic acid is sourced from PubChem (CID 158681422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).