(E)-2-methoxyhept-2-enoic acid

C8H14O3 — CID 87190436

IUPAC(E)-2-methoxyhept-2-enoic acid
SMILESCCCC/C=C(/OC)C(=O)O
InChIInChI=1S/C8H14O3/c1-3-4-5-6-7(11-2)8(9)10/h6H,3-5H2,1-2H3,(H,9,10)/b7-6+
InChIKeySMIIMXCSDLGZHV-VOTSOKGWSA-N
MW158.20 g/mol
LogP1.79
Rot. Bonds5

About (E)-2-methoxyhept-2-enoic acid

(E)-2-methoxyhept-2-enoic acid (PubChem CID 87190436) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (E)-2-methoxyhept-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methoxyhept-2-enoic acid
PubChem CID87190436
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(E)-2-methoxyhept-2-enoic acid
SMILESCCCC/C=C(/OC)C(=O)O
InChIInChI=1S/C8H14O3/c1-3-4-5-6-7(11-2)8(9)10/h6H,3-5H2,1-2H3,(H,9,10)/b7-6+
InChIKeySMIIMXCSDLGZHV-VOTSOKGWSA-N
XLogP1.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-methoxypentadec-2-enoic acid
CID 87404776
2-acetyloxyhexadec-2-enoic acid
CID 161169864
2-acetyloxydec-2-enoic acid
CID 54342046
methyl (E)-2-methylhept-2-enoate
CID 13122847
2-methylhept-2-enoic acid;methyl prop-2-enoate
CID 174224350
(Z)-2-fluorohept-2-enoic acid
CID 14691011
methyl (Z)-2-butylhept-2-enoate
CID 11550182
(Z)-2-methoxyhept-2-ene
CID 21160203
2-(chloromethyl)hept-2-enoic acid
CID 57071249
2-phenoxydodec-2-enoic acid
CID 67926772
1-methoxyhept-1-en-1-ol
CID 123724629
2-hexylidenepropanedioic acid
CID 21274064

Frequently Asked Questions

What is the IUPAC name of (E)-2-methoxyhept-2-enoic acid?
The IUPAC name of (E)-2-methoxyhept-2-enoic acid (CID 87190436) is (E)-2-methoxyhept-2-enoic acid.
What is the SMILES notation for (E)-2-methoxyhept-2-enoic acid?
The canonical SMILES for (E)-2-methoxyhept-2-enoic acid is CCCC/C=C(/OC)C(=O)O.
What is the InChIKey of (E)-2-methoxyhept-2-enoic acid?
The InChIKey is SMIIMXCSDLGZHV-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-4-5-6-7(11-2)8(9)10/h6H,3-5H2,1-2H3,(H,9,10)/b7-6+.
What are the key properties of (E)-2-methoxyhept-2-enoic acid?
(E)-2-methoxyhept-2-enoic acid has a molecular weight of 158.20 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methoxyhept-2-enoic acid is sourced from PubChem (CID 87190436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).