ethyl 2-(1-hydroxyethyl)hept-6-enoate

C11H20O3 — CID 10726713

IUPACethyl 2-(1-hydroxyethyl)hept-6-enoate
SMILESC=CCCCC(C(=O)OCC)C(C)O
InChIInChI=1S/C11H20O3/c1-4-6-7-8-10(9(3)12)11(13)14-5-2/h4,9-10,12H,1,5-8H2,2-3H3
InChIKeyBJPVWYONVMRCQC-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.90
Rot. Bonds7

About ethyl 2-(1-hydroxyethyl)hept-6-enoate

ethyl 2-(1-hydroxyethyl)hept-6-enoate (PubChem CID 10726713) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is ethyl 2-(1-hydroxyethyl)hept-6-enoate.

Molecular Properties

Compound Nameethyl 2-(1-hydroxyethyl)hept-6-enoate
PubChem CID10726713
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Nameethyl 2-(1-hydroxyethyl)hept-6-enoate
SMILESC=CCCCC(C(=O)OCC)C(C)O
InChIInChI=1S/C11H20O3/c1-4-6-7-8-10(9(3)12)11(13)14-5-2/h4,9-10,12H,1,5-8H2,2-3H3
InChIKeyBJPVWYONVMRCQC-UHFFFAOYSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(1-hydroxyethyl)hex-5-enoate
CID 76532032
2-butan-2-ylhept-6-enoic acid
CID 142563847
ethyl 2-ethyloct-7-enoate
CID 175101308
ethyl (3R)-2,3-dihydroxyhept-6-enoate
CID 87766158
2-ethoxyoct-7-en-3-ol
CID 64541753
2-propylhept-6-enoyl 2-propylhept-6-enoate
CID 139914283
ethyl (2R,3S)-3-hydroxy-2-propylpent-4-enoate
CID 93481404
ethyl 2-aminohex-5-enoate;hydrochloride
CID 162341778
ethyl 2-but-3-enylheptanoate
CID 141221895
ethyl (5R)-2,5-dimethylnon-8-enoate
CID 89376277
1-ethoxyethyl 2-pent-4-enylhept-6-enoate
CID 87574190
tetraethyl (E)-dec-5-ene-1,1,10,10-tetracarboxylate
CID 135011026

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-hydroxyethyl)hept-6-enoate?
The IUPAC name of ethyl 2-(1-hydroxyethyl)hept-6-enoate (CID 10726713) is ethyl 2-(1-hydroxyethyl)hept-6-enoate.
What is the SMILES notation for ethyl 2-(1-hydroxyethyl)hept-6-enoate?
The canonical SMILES for ethyl 2-(1-hydroxyethyl)hept-6-enoate is C=CCCCC(C(=O)OCC)C(C)O.
What is the InChIKey of ethyl 2-(1-hydroxyethyl)hept-6-enoate?
The InChIKey is BJPVWYONVMRCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-4-6-7-8-10(9(3)12)11(13)14-5-2/h4,9-10,12H,1,5-8H2,2-3H3.
What are the key properties of ethyl 2-(1-hydroxyethyl)hept-6-enoate?
ethyl 2-(1-hydroxyethyl)hept-6-enoate has a molecular weight of 200.28 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-hydroxyethyl)hept-6-enoate is sourced from PubChem (CID 10726713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).