ethyl (E)-7-hydroxy-2-methylhept-2-enoate

C10H18O3 — CID 10559469

IUPACethyl (E)-7-hydroxy-2-methylhept-2-enoate
SMILESCCOC(=O)/C(C)=C/CCCCO
InChIInChI=1S/C10H18O3/c1-3-13-10(12)9(2)7-5-4-6-8-11/h7,11H,3-6,8H2,1-2H3/b9-7+
InChIKeyQMWPNDVBDNSPFR-VQHVLOKHSA-N
MW186.25 g/mol
LogP1.66
Rot. Bonds6

About ethyl (E)-7-hydroxy-2-methylhept-2-enoate

ethyl (E)-7-hydroxy-2-methylhept-2-enoate (PubChem CID 10559469) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is ethyl (E)-7-hydroxy-2-methylhept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-7-hydroxy-2-methylhept-2-enoate
PubChem CID10559469
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameethyl (E)-7-hydroxy-2-methylhept-2-enoate
SMILESCCOC(=O)/C(C)=C/CCCCO
InChIInChI=1S/C10H18O3/c1-3-13-10(12)9(2)7-5-4-6-8-11/h7,11H,3-6,8H2,1-2H3/b9-7+
InChIKeyQMWPNDVBDNSPFR-VQHVLOKHSA-N
XLogP1.66
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 ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Boletinin F
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(E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid
CID 24799148
(2E,6E)-8-{[(2E,6E)-8-acetoxy-2,6-dimethylocta-2,6-dienoyl]oxy}-2,6-dimethylocta-2,6-dienoic acid
CID 53355888
Methyl 2-propylpent-2-enoate
CID 10241045
Ethyl 2-methyl-2-nonenoate
CID 5466549
Boletinin J
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Boletinin H
CID 11475609

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-hydroxy-2-methylhept-2-enoate?
The IUPAC name of ethyl (E)-7-hydroxy-2-methylhept-2-enoate (CID 10559469) is ethyl (E)-7-hydroxy-2-methylhept-2-enoate.
What is the SMILES notation for ethyl (E)-7-hydroxy-2-methylhept-2-enoate?
The canonical SMILES for ethyl (E)-7-hydroxy-2-methylhept-2-enoate is CCOC(=O)/C(C)=C/CCCCO.
What is the InChIKey of ethyl (E)-7-hydroxy-2-methylhept-2-enoate?
The InChIKey is QMWPNDVBDNSPFR-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H18O3/c1-3-13-10(12)9(2)7-5-4-6-8-11/h7,11H,3-6,8H2,1-2H3/b9-7+.
What are the key properties of ethyl (E)-7-hydroxy-2-methylhept-2-enoate?
ethyl (E)-7-hydroxy-2-methylhept-2-enoate has a molecular weight of 186.25 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-hydroxy-2-methylhept-2-enoate is sourced from PubChem (CID 10559469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).