3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid

C11H18O4 — CID 11447213

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
SMILESC=CCC(CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H18O4/c1-5-6-8(7-9(12)13)10(14)15-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,12,13)
InChIKeyOHGLBABGMWTRLV-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.00
Rot. Bonds5

About 3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid

3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid (PubChem CID 11447213) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
PubChem CID11447213
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
SMILESC=CCC(CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H18O4/c1-5-6-8(7-9(12)13)10(14)15-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,12,13)
InChIKeyOHGLBABGMWTRLV-UHFFFAOYSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Octen-1-yl)butanedioic acid
CID 3080890
Allylsuccinat
CID 11171122
Diethyl 2-prop-2-enylbutanedioate
CID 12003104
t-Butyl hydrogen (1s,2s)-cyclohex-4-ene-1,2-dicarboxylate
CID 25198176
3-Ethoxycarbonylhex-5-enoic acid
CID 56850443
3-Acetylhex-5-enoic acid
CID 57147990
Hexa-2-enylsuccinic acid
CID 73654860
(2E)-2-Octen-1-ylbutanedioic acid
CID 6449808
2-Octenylsuccinic acid, (2Z)-
CID 15775114
(2R,3R)-2-(3-fluoropropyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 118287095
2-((Tert-butoxycarbonyl)methyl)pent-4-enoic acid
CID 18516483
4-O-ethyl 1-O-methyl 2-prop-2-enylbutanedioate
CID 134988330

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid (CID 11447213) is 3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid is C=CCC(CC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid?
The InChIKey is OHGLBABGMWTRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-6-8(7-9(12)13)10(14)15-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,12,13).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid?
3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid has a molecular weight of 214.26 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid is sourced from PubChem (CID 11447213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).