1-hydroxyethyl (Z)-hept-5-enoate

C9H16O3 — CID 142426639

IUPAC1-hydroxyethyl (Z)-hept-5-enoate
SMILESC/C=C\CCCC(=O)OC(C)O
InChIInChI=1S/C9H16O3/c1-3-4-5-6-7-9(11)12-8(2)10/h3-4,8,10H,5-7H2,1-2H3/b4-3-
InChIKeyNLZJSMMMEMJYCT-ARJAWSKDSA-N
MW172.22 g/mol
LogP1.61
Rot. Bonds5

About 1-hydroxyethyl (Z)-hept-5-enoate

1-hydroxyethyl (Z)-hept-5-enoate (PubChem CID 142426639) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 1-hydroxyethyl (Z)-hept-5-enoate.

Molecular Properties

Compound Name1-hydroxyethyl (Z)-hept-5-enoate
PubChem CID142426639
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name1-hydroxyethyl (Z)-hept-5-enoate
SMILESC/C=C\CCCC(=O)OC(C)O
InChIInChI=1S/C9H16O3/c1-3-4-5-6-7-9(11)12-8(2)10/h3-4,8,10H,5-7H2,1-2H3/b4-3-
InChIKeyNLZJSMMMEMJYCT-ARJAWSKDSA-N
XLogP1.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-hydroxyethyl (Z)-hept-5-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-hydroxyethyl hexadecanoate
CID 87454687
methyl undeca-5,9-dienoate
CID 57288687
1-hydroxyethyl decanoate
CID 176884014
(E)-2-methylnon-7-en-3-one
CID 88707157
2,4-dimethylpentan-3-yl (E)-oct-5-enoate
CID 140637119
[3-carboxy-2-[(E)-hept-5-enoyl]oxypropyl]-trimethylazanium
CID 156962606
butan-2-yl (E)-hex-4-enoate
CID 167677654
propan-2-yl (E)-dodec-5-enoate
CID 91750680
(2-hydroxy-3-undec-9-enoyloxypropyl) undec-9-enoate
CID 146171532
1-O-[(E)-hex-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
CID 91697833
undec-9-eneperoxoic acid
CID 118610001
(E)-hept-5-enamide
CID 18415105

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethyl (Z)-hept-5-enoate?
The IUPAC name of 1-hydroxyethyl (Z)-hept-5-enoate (CID 142426639) is 1-hydroxyethyl (Z)-hept-5-enoate.
What is the SMILES notation for 1-hydroxyethyl (Z)-hept-5-enoate?
The canonical SMILES for 1-hydroxyethyl (Z)-hept-5-enoate is C/C=C\CCCC(=O)OC(C)O.
What is the InChIKey of 1-hydroxyethyl (Z)-hept-5-enoate?
The InChIKey is NLZJSMMMEMJYCT-ARJAWSKDSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-4-5-6-7-9(11)12-8(2)10/h3-4,8,10H,5-7H2,1-2H3/b4-3-.
What are the key properties of 1-hydroxyethyl (Z)-hept-5-enoate?
1-hydroxyethyl (Z)-hept-5-enoate has a molecular weight of 172.22 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl (Z)-hept-5-enoate is sourced from PubChem (CID 142426639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).