3-(1,4-dimethoxybutan-2-yloxycarbonyl)hex-5-enoic acid

C13H22O6 — CID 88728522

IUPAC3-(1,4-dimethoxybutan-2-yloxycarbonyl)hex-5-enoic acid
SMILESC=CCC(CC(=O)O)C(=O)OC(CCOC)COC
InChIInChI=1S/C13H22O6/c1-4-5-10(8-12(14)15)13(16)19-11(9-18-3)6-7-17-2/h4,10-11H,1,5-9H2,2-3H3,(H,14,15)
InChIKeyPFHCSFOZXHMFRP-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.25
Rot. Bonds11

About 3-(1,4-dimethoxybutan-2-yloxycarbonyl)hex-5-enoic acid

3-(1,4-dimethoxybutan-2-yloxycarbonyl)hex-5-enoic acid (PubChem CID 88728522) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is 3-(1,4-dimethoxybutan-2-yloxycarbonyl)hex-5-enoic acid.

Molecular Properties

Compound Name3-(1,4-dimethoxybutan-2-yloxycarbonyl)hex-5-enoic acid
PubChem CID88728522
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name3-(1,4-dimethoxybutan-2-yloxycarbonyl)hex-5-enoic acid
SMILESC=CCC(CC(=O)O)C(=O)OC(CCOC)COC
InChIInChI=1S/C13H22O6/c1-4-5-10(8-12(14)15)13(16)19-11(9-18-3)6-7-17-2/h4,10-11H,1,5-9H2,2-3H3,(H,14,15)
InChIKeyPFHCSFOZXHMFRP-UHFFFAOYSA-N
XLogP1.25
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate
CID 12567690
(2S)-3-Allyl-2-hydroxysuccinic acid diethyl ester
CID 132969546
dimethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate
CID 11715383
Diethyl 2-prop-2-enylbutanedioate
CID 12003104
diethyl (2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylbutanedioate
CID 13739035
3-Ethoxycarbonylhex-5-enoic acid
CID 56850443
Succinic acid, 3-methylbut-2-yl hex-5-en-1-yl ester
CID 91701830
2-((Tert-butoxycarbonyl)methyl)pent-4-enoic acid
CID 18516483
4-O-ethyl 1-O-methyl 2-prop-2-enylbutanedioate
CID 134988330
diethyl (2R,3S)-2-[(E)-hept-2-enyl]-3-hydroxybutanedioate
CID 57333838
(R)-2-(2-(tert-butoxy)-2-oxoethyl)pent-4-enoic acid
CID 10560578
3-[(2-Methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 11447213

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethoxybutan-2-yloxycarbonyl)hex-5-enoic acid?
The IUPAC name of 3-(1,4-dimethoxybutan-2-yloxycarbonyl)hex-5-enoic acid (CID 88728522) is 3-(1,4-dimethoxybutan-2-yloxycarbonyl)hex-5-enoic acid.
What is the SMILES notation for 3-(1,4-dimethoxybutan-2-yloxycarbonyl)hex-5-enoic acid?
The canonical SMILES for 3-(1,4-dimethoxybutan-2-yloxycarbonyl)hex-5-enoic acid is C=CCC(CC(=O)O)C(=O)OC(CCOC)COC.
What is the InChIKey of 3-(1,4-dimethoxybutan-2-yloxycarbonyl)hex-5-enoic acid?
The InChIKey is PFHCSFOZXHMFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6/c1-4-5-10(8-12(14)15)13(16)19-11(9-18-3)6-7-17-2/h4,10-11H,1,5-9H2,2-3H3,(H,14,15).
What are the key properties of 3-(1,4-dimethoxybutan-2-yloxycarbonyl)hex-5-enoic acid?
3-(1,4-dimethoxybutan-2-yloxycarbonyl)hex-5-enoic acid has a molecular weight of 274.31 g/mol, XLogP of 1.25, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethoxybutan-2-yloxycarbonyl)hex-5-enoic acid is sourced from PubChem (CID 88728522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).