2-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxybutanedioic acid

C14H22O6 — CID 90773272

IUPAC2-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxybutanedioic acid
SMILESCC(C)=CCCC(C)=CCOC(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C14H22O6/c1-9(2)5-4-6-10(3)7-8-20-12(14(18)19)11(15)13(16)17/h5,7,11-12,15H,4,6,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyKIMGMCPBCQRSON-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.59
Rot. Bonds9

About 2-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxybutanedioic acid

2-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxybutanedioic acid (PubChem CID 90773272) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is 2-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxybutanedioic acid
PubChem CID90773272
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name2-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxybutanedioic acid
SMILESCC(C)=CCCC(C)=CCOC(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C14H22O6/c1-9(2)5-4-6-10(3)7-8-20-12(14(18)19)11(15)13(16)17/h5,7,11-12,15H,4,6,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyKIMGMCPBCQRSON-UHFFFAOYSA-N
XLogP1.59
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanedioic acid
CID 22404047
Microporenic acid A
CID 139589917
Microporenic acid E
CID 139589921
methyl 2-[(E)-hex-2-enoxy]-3-hydroxybutanoate
CID 15892946
Propan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)butanoate
CID 134857338
methyl 2-[(Z)-hex-2-enoxy]-3-hydroxypentanoate
CID 134879462
methyl 2-[(E)-hex-2-enoxy]-3-hydroxypentanoate
CID 134879474
2-methoxyethyl 2-[(E)-hex-2-enoxy]-3-hydroxybutanoate
CID 134896225
2-methoxyethyl 2-[(E)-hex-2-enoxy]-3-hydroxypentanoate
CID 134896288
propan-2-yl 2-[(E)-hex-2-enoxy]-3-hydroxy-4-methylpentanoate
CID 134896289
1-O-methyl 4-O-(6-methylhepta-1,6-dien-3-yl) (2S)-2-hydroxybutanedioate
CID 10611087
ethyl (E)-3-hydroxy-2-prop-2-enoxyhex-4-enoate
CID 11961882

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxybutanedioic acid?
The IUPAC name of 2-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxybutanedioic acid (CID 90773272) is 2-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxybutanedioic acid.
What is the SMILES notation for 2-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxybutanedioic acid?
The canonical SMILES for 2-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxybutanedioic acid is CC(C)=CCCC(C)=CCOC(C(=O)O)C(O)C(=O)O.
What is the InChIKey of 2-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxybutanedioic acid?
The InChIKey is KIMGMCPBCQRSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-9(2)5-4-6-10(3)7-8-20-12(14(18)19)11(15)13(16)17/h5,7,11-12,15H,4,6,8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxybutanedioic acid?
2-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxybutanedioic acid has a molecular weight of 286.32 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxybutanedioic acid is sourced from PubChem (CID 90773272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).