hexyl prop-2-enoate

C9H16O2 — CID 17259

IUPAChexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCC
InChIInChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h4H,2-3,5-8H2,1H3
InChIKeyLNMQRPPRQDGUDR-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.30
Rot. Bonds6

About hexyl prop-2-enoate

hexyl prop-2-enoate (PubChem CID 17259) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is hexyl prop-2-enoate.

Molecular Properties

Compound Namehexyl prop-2-enoate
PubChem CID17259
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Namehexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCC
InChIInChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h4H,2-3,5-8H2,1H3
InChIKeyLNMQRPPRQDGUDR-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.30
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

pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716
azane;octyl prop-2-enoate
CID 175482602
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
5-hexoxypentyl prop-2-enoate
CID 141336215
chloroethene;octyl prop-2-enoate
CID 87386135
ethane-1,2-diol;hexyl prop-2-enoate
CID 87769837

Frequently Asked Questions

What is the IUPAC name of hexyl prop-2-enoate?
The IUPAC name of hexyl prop-2-enoate (CID 17259) is hexyl prop-2-enoate.
What is the SMILES notation for hexyl prop-2-enoate?
The canonical SMILES for hexyl prop-2-enoate is C=CC(=O)OCCCCCC.
What is the InChIKey of hexyl prop-2-enoate?
The InChIKey is LNMQRPPRQDGUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h4H,2-3,5-8H2,1H3.
What are the key properties of hexyl prop-2-enoate?
hexyl prop-2-enoate has a molecular weight of 156.22 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl prop-2-enoate is sourced from PubChem (CID 17259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).