1-hydroxyethyl hex-2-enoate

C8H14O3 — CID 175435147

IUPAC1-hydroxyethyl hex-2-enoate
SMILESCCCC=CC(=O)OC(C)O
InChIInChI=1S/C8H14O3/c1-3-4-5-6-8(10)11-7(2)9/h5-7,9H,3-4H2,1-2H3
InChIKeyCJJWNBILIGLKDB-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.22
Rot. Bonds4

About 1-hydroxyethyl hex-2-enoate

1-hydroxyethyl hex-2-enoate (PubChem CID 175435147) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 1-hydroxyethyl hex-2-enoate.

Molecular Properties

Compound Name1-hydroxyethyl hex-2-enoate
PubChem CID175435147
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name1-hydroxyethyl hex-2-enoate
SMILESCCCC=CC(=O)OC(C)O
InChIInChI=1S/C8H14O3/c1-3-4-5-6-8(10)11-7(2)9/h5-7,9H,3-4H2,1-2H3
InChIKeyCJJWNBILIGLKDB-UHFFFAOYSA-N
XLogP1.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (E)-5-chloropent-2-enoate
CID 13484269
carboxy hex-2-enoate
CID 150448885
trimethylsilyl hex-2-enoate
CID 598634
1-hydroxypropyl undec-2-enoate
CID 176894989
(E)-hex-2-enoic acid
CID 5282707
(4E,7E)-undeca-4,7-dien-6-one
CID 23366329
butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025
[(2E,4E)-octa-2,4-dienoyl] (2E,4E)-octa-2,4-dienoate
CID 51357065
pentan-2-yl pent-2-enoate
CID 86013956
1-phenylprop-2-enyl (Z)-hex-2-enoate
CID 25179403
1,2-dihydroxypropyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
CID 171803230
docosakis(hex-2-enoic acid);phosphane
CID 174896095

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethyl hex-2-enoate?
The IUPAC name of 1-hydroxyethyl hex-2-enoate (CID 175435147) is 1-hydroxyethyl hex-2-enoate.
What is the SMILES notation for 1-hydroxyethyl hex-2-enoate?
The canonical SMILES for 1-hydroxyethyl hex-2-enoate is CCCC=CC(=O)OC(C)O.
What is the InChIKey of 1-hydroxyethyl hex-2-enoate?
The InChIKey is CJJWNBILIGLKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-4-5-6-8(10)11-7(2)9/h5-7,9H,3-4H2,1-2H3.
What are the key properties of 1-hydroxyethyl hex-2-enoate?
1-hydroxyethyl hex-2-enoate has a molecular weight of 158.20 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl hex-2-enoate is sourced from PubChem (CID 175435147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).