hept-1-enyl prop-2-enoate

C10H16O2 — CID 91566435

IUPAChept-1-enyl prop-2-enoate
SMILESC=CC(=O)OC=CCCCCC
InChIInChI=1S/C10H16O2/c1-3-5-6-7-8-9-12-10(11)4-2/h4,8-9H,2-3,5-7H2,1H3
InChIKeyLHOIKAHYRTVJNZ-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.81
Rot. Bonds6

About hept-1-enyl prop-2-enoate

hept-1-enyl prop-2-enoate (PubChem CID 91566435) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is hept-1-enyl prop-2-enoate.

Molecular Properties

Compound Namehept-1-enyl prop-2-enoate
PubChem CID91566435
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Namehept-1-enyl prop-2-enoate
SMILESC=CC(=O)OC=CCCCCC
InChIInChI=1S/C10H16O2/c1-3-5-6-7-8-9-12-10(11)4-2/h4,8-9H,2-3,5-7H2,1H3
InChIKeyLHOIKAHYRTVJNZ-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tetradec-1-enyl prop-2-enoate
CID 140580779
hex-1-enyl prop-2-enoate
CID 54292849
octadec-1-enyl icos-2-enoate
CID 53437848
icos-1-enyl docos-2-enoate
CID 54494040
[(Z)-oct-1-enyl] (E)-but-2-enoate
CID 101221127
[(E)-hexadec-1-enyl] acetate
CID 5376351
4-hydroxybut-1-enyl prop-2-enoate
CID 141007650
[(1Z,9Z)-hexadeca-1,9-dienyl] acetate
CID 175213059
dec-1-enyl propanoate
CID 54106013
[(1E,8Z)-tetradeca-1,8-dienyl] acetate
CID 11708627
undec-1-enyl pentanoate
CID 150139235
docos-1-enyl tetradecanoate
CID 141143815

Frequently Asked Questions

What is the IUPAC name of hept-1-enyl prop-2-enoate?
The IUPAC name of hept-1-enyl prop-2-enoate (CID 91566435) is hept-1-enyl prop-2-enoate.
What is the SMILES notation for hept-1-enyl prop-2-enoate?
The canonical SMILES for hept-1-enyl prop-2-enoate is C=CC(=O)OC=CCCCCC.
What is the InChIKey of hept-1-enyl prop-2-enoate?
The InChIKey is LHOIKAHYRTVJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-5-6-7-8-9-12-10(11)4-2/h4,8-9H,2-3,5-7H2,1H3.
What are the key properties of hept-1-enyl prop-2-enoate?
hept-1-enyl prop-2-enoate has a molecular weight of 168.24 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-1-enyl prop-2-enoate is sourced from PubChem (CID 91566435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).