ethyl 2-(1-hydroxyethyl)hex-5-enoate

C10H18O3 — CID 76532032

IUPACethyl 2-(1-hydroxyethyl)hex-5-enoate
SMILESC=CCCC(C(=O)OCC)C(C)O
InChIInChI=1S/C10H18O3/c1-4-6-7-9(8(3)11)10(12)13-5-2/h4,8-9,11H,1,5-7H2,2-3H3
InChIKeyCJLHBKTXEMBPPA-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.51
Rot. Bonds6

About ethyl 2-(1-hydroxyethyl)hex-5-enoate

ethyl 2-(1-hydroxyethyl)hex-5-enoate (PubChem CID 76532032) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is ethyl 2-(1-hydroxyethyl)hex-5-enoate.

Molecular Properties

Compound Nameethyl 2-(1-hydroxyethyl)hex-5-enoate
PubChem CID76532032
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameethyl 2-(1-hydroxyethyl)hex-5-enoate
SMILESC=CCCC(C(=O)OCC)C(C)O
InChIInChI=1S/C10H18O3/c1-4-6-7-9(8(3)11)10(12)13-5-2/h4,8-9,11H,1,5-7H2,2-3H3
InChIKeyCJLHBKTXEMBPPA-UHFFFAOYSA-N
XLogP1.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(1-hydroxyethyl)hept-6-enoate
CID 10726713
ethyl (3R)-2,3-dihydroxyhept-6-enoate
CID 87766158
ethyl 2-aminohex-5-enoate;hydrochloride
CID 162341778
ethyl (5R)-2,5-dimethylnon-8-enoate
CID 89376277
ethyl (2R,3S)-3-hydroxy-2-propylpent-4-enoate
CID 93481404
ethyl 2-but-3-enylheptanoate
CID 141221895
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623
ethyl 3-but-3-enyl-2-cyanohept-6-enoate
CID 117060496
ethyl N-[(2R)-2-hydroxyhex-5-enyl]carbamate
CID 90216301
ethyl 2,3-dimethylpent-4-enoate
CID 13254527
butane;diethyl 2-prop-2-enylpropanedioate
CID 129080422
ethyl 2-(4-iodobutyl)hex-5-enoate
CID 164665131

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-hydroxyethyl)hex-5-enoate?
The IUPAC name of ethyl 2-(1-hydroxyethyl)hex-5-enoate (CID 76532032) is ethyl 2-(1-hydroxyethyl)hex-5-enoate.
What is the SMILES notation for ethyl 2-(1-hydroxyethyl)hex-5-enoate?
The canonical SMILES for ethyl 2-(1-hydroxyethyl)hex-5-enoate is C=CCCC(C(=O)OCC)C(C)O.
What is the InChIKey of ethyl 2-(1-hydroxyethyl)hex-5-enoate?
The InChIKey is CJLHBKTXEMBPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-6-7-9(8(3)11)10(12)13-5-2/h4,8-9,11H,1,5-7H2,2-3H3.
What are the key properties of ethyl 2-(1-hydroxyethyl)hex-5-enoate?
ethyl 2-(1-hydroxyethyl)hex-5-enoate has a molecular weight of 186.25 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-hydroxyethyl)hex-5-enoate is sourced from PubChem (CID 76532032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).