hept-1-en-4-yl prop-2-enoate

C10H16O2 — CID 23067280

IUPAChept-1-en-4-yl prop-2-enoate
SMILESC=CCC(CCC)OC(=O)C=C
InChIInChI=1S/C10H16O2/c1-4-7-9(8-5-2)12-10(11)6-3/h4,6,9H,1,3,5,7-8H2,2H3
InChIKeyMLLVVWXHMUQXOM-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.46
Rot. Bonds6

About hept-1-en-4-yl prop-2-enoate

hept-1-en-4-yl prop-2-enoate (PubChem CID 23067280) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is hept-1-en-4-yl prop-2-enoate.

Molecular Properties

Compound Namehept-1-en-4-yl prop-2-enoate
PubChem CID23067280
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Namehept-1-en-4-yl prop-2-enoate
SMILESC=CCC(CCC)OC(=O)C=C
InChIInChI=1S/C10H16O2/c1-4-7-9(8-5-2)12-10(11)6-3/h4,6,9H,1,3,5,7-8H2,2H3
InChIKeyMLLVVWXHMUQXOM-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze hept-1-en-4-yl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Octen-3-yl acetate
CID 17121
1-Hexen-3-ol, 3-acetate
CID 118262
6-propyl-5,6-dihydro-2H-pyran-2-one
CID 13949543
1-Octen-3-YL propionate
CID 545739
(3R)-1-Octen-3-yl acetate
CID 11019298
1,5-Undecadien-4-ol, 4-acetate
CID 115849
Argentilactone
CID 5463411
Lasiolactone
CID 89352705
1,5-Hexadien-3-ol, acetate
CID 12708949
1-Vinylpentyl acetate
CID 3015819
(2R)-2-[(Z)-hept-1-enyl]-2,3-dihydropyran-6-one
CID 10352618
[(3S,5Z)-undeca-1,5-dien-3-yl] acetate
CID 11816646

Frequently Asked Questions

What is the IUPAC name of hept-1-en-4-yl prop-2-enoate?
The IUPAC name of hept-1-en-4-yl prop-2-enoate (CID 23067280) is hept-1-en-4-yl prop-2-enoate.
What is the SMILES notation for hept-1-en-4-yl prop-2-enoate?
The canonical SMILES for hept-1-en-4-yl prop-2-enoate is C=CCC(CCC)OC(=O)C=C.
What is the InChIKey of hept-1-en-4-yl prop-2-enoate?
The InChIKey is MLLVVWXHMUQXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-7-9(8-5-2)12-10(11)6-3/h4,6,9H,1,3,5,7-8H2,2H3.
What are the key properties of hept-1-en-4-yl prop-2-enoate?
hept-1-en-4-yl prop-2-enoate has a molecular weight of 168.24 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-1-en-4-yl prop-2-enoate is sourced from PubChem (CID 23067280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).