4-(2,3-dimethoxyprop-1-enyl)hept-4-enoic acid

C12H20O4 — CID 123416382

IUPAC4-(2,3-dimethoxyprop-1-enyl)hept-4-enoic acid
SMILESCCC=C(C=C(COC)OC)CCC(=O)O
InChIInChI=1S/C12H20O4/c1-4-5-10(6-7-12(13)14)8-11(16-3)9-15-2/h5,8H,4,6-7,9H2,1-3H3,(H,13,14)
InChIKeyKJTNNFIUSYONDB-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.36
Rot. Bonds8

About 4-(2,3-dimethoxyprop-1-enyl)hept-4-enoic acid

4-(2,3-dimethoxyprop-1-enyl)hept-4-enoic acid (PubChem CID 123416382) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-(2,3-dimethoxyprop-1-enyl)hept-4-enoic acid.

Molecular Properties

Compound Name4-(2,3-dimethoxyprop-1-enyl)hept-4-enoic acid
PubChem CID123416382
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name4-(2,3-dimethoxyprop-1-enyl)hept-4-enoic acid
SMILESCCC=C(C=C(COC)OC)CCC(=O)O
InChIInChI=1S/C12H20O4/c1-4-5-10(6-7-12(13)14)8-11(16-3)9-15-2/h5,8H,4,6-7,9H2,1-3H3,(H,13,14)
InChIKeyKJTNNFIUSYONDB-UHFFFAOYSA-N
XLogP2.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-3-[(1Z,3Z,5Z,7E,11Z)-8-[(3E,5Z,7E,9Z)-7-methoxyundeca-1,3,5,7,9-pentaen-3-yl]cyclododeca-1,3,5,7,9,11-hexaen-1-yl]propanoic acid
CID 163593733
6-Acetoxy-4-methyl-hept-4-enoic acid
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6-Acetyloxy-4-methylhept-4-enoic acid
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2-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
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2,3-Bis(prop-2-enoxy)cyclohexa-1,3-diene-1-carboxylic acid
CID 89079309
ethyl (3Z)-3-[(E)-2-methoxy-3-propoxyprop-1-enyl]hexa-3,5-dienoate
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2-Ethyl-3-(2-methoxyethoxy)hexa-2,4-dienoic acid
CID 118657950
2-[4,5-Di(ethylidene)furan-3-yl]acetic acid
CID 123299933
3-But-2-en-2-yl-5-ethyl-8-methoxy-4-methyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid
CID 123466077
3-But-2-en-2-yl-8-methoxy-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid
CID 123833365
3-But-2-en-2-yl-8-methoxy-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]deca-3,5,7-trienoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethoxyprop-1-enyl)hept-4-enoic acid?
The IUPAC name of 4-(2,3-dimethoxyprop-1-enyl)hept-4-enoic acid (CID 123416382) is 4-(2,3-dimethoxyprop-1-enyl)hept-4-enoic acid.
What is the SMILES notation for 4-(2,3-dimethoxyprop-1-enyl)hept-4-enoic acid?
The canonical SMILES for 4-(2,3-dimethoxyprop-1-enyl)hept-4-enoic acid is CCC=C(C=C(COC)OC)CCC(=O)O.
What is the InChIKey of 4-(2,3-dimethoxyprop-1-enyl)hept-4-enoic acid?
The InChIKey is KJTNNFIUSYONDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-5-10(6-7-12(13)14)8-11(16-3)9-15-2/h5,8H,4,6-7,9H2,1-3H3,(H,13,14).
What are the key properties of 4-(2,3-dimethoxyprop-1-enyl)hept-4-enoic acid?
4-(2,3-dimethoxyprop-1-enyl)hept-4-enoic acid has a molecular weight of 228.29 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethoxyprop-1-enyl)hept-4-enoic acid is sourced from PubChem (CID 123416382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).