4-(3-hydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid

C14H18O7 — CID 174326174

IUPAC4-(3-hydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid
SMILESCC(=CC=C(C=C(C)C(=O)O)C(=O)OCCCO)C(=O)O
InChIInChI=1S/C14H18O7/c1-9(12(16)17)4-5-11(8-10(2)13(18)19)14(20)21-7-3-6-15/h4-5,8,15H,3,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeySMFWAHGSUKUQHZ-UHFFFAOYSA-N
MW298.29 g/mol
LogP0.90
Rot. Bonds8

About 4-(3-hydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid

4-(3-hydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid (PubChem CID 174326174) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is 4-(3-hydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid.

Molecular Properties

Compound Name4-(3-hydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid
PubChem CID174326174
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name4-(3-hydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid
SMILESCC(=CC=C(C=C(C)C(=O)O)C(=O)OCCCO)C(=O)O
InChIInChI=1S/C14H18O7/c1-9(12(16)17)4-5-11(8-10(2)13(18)19)14(20)21-7-3-6-15/h4-5,8,15H,3,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeySMFWAHGSUKUQHZ-UHFFFAOYSA-N
XLogP0.90
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-hydroxypropoxycarbonyl)-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate
CID 88625821
1-O-(4-hydroxybutyl) 6-O-(2-hydroxyethyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 178064848
(Z)-4-(4-hydroxybutoxy)-3-methyl-4-oxobut-2-enoic acid
CID 174918745
2,5-dimethyl-6-oxo-6-propoxyhexa-2,4-dienoic acid
CID 174410036
azane;3-hydroxypropyl 2-methylbut-2-enoate;hydrochloride
CID 173093194
6-(7-hydroxy-2-methylhept-2-enoyl)oxy-2-methylhex-2-enoic acid
CID 57086518
2-methyl-4-(2-methylpropoxycarbonyl)octa-2,4,6-trienoic acid
CID 174733011
3-hydroxypropyl 2-methylhex-2-enoate
CID 139671823
4-hexoxycarbonyl-2-methylhepta-2,4-dienoic acid;methyl 2-methylprop-2-enoate
CID 88516553
5-hydroxy-2-methylpent-2-enoic acid;3-hydroxypropyl prop-2-enoate
CID 173421757
5-butoxy-4-methyl-2-methylidene-5-oxopent-3-enoic acid
CID 54059512
6-(3-hydroxypropoxy)-2-methylhex-2-enoic acid
CID 91086450

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid?
The IUPAC name of 4-(3-hydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid (CID 174326174) is 4-(3-hydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid.
What is the SMILES notation for 4-(3-hydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid?
The canonical SMILES for 4-(3-hydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid is CC(=CC=C(C=C(C)C(=O)O)C(=O)OCCCO)C(=O)O.
What is the InChIKey of 4-(3-hydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid?
The InChIKey is SMFWAHGSUKUQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7/c1-9(12(16)17)4-5-11(8-10(2)13(18)19)14(20)21-7-3-6-15/h4-5,8,15H,3,6-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-(3-hydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid?
4-(3-hydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid has a molecular weight of 298.29 g/mol, XLogP of 0.90, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid is sourced from PubChem (CID 174326174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).