1-(1-prop-2-enoxyethyl)cyclohexane-1,2-dicarboxylic acid

C13H20O5 — CID 175429679

IUPAC1-(1-prop-2-enoxyethyl)cyclohexane-1,2-dicarboxylic acid
SMILESC=CCOC(C)C1(C(=O)O)CCCCC1C(=O)O
InChIInChI=1S/C13H20O5/c1-3-8-18-9(2)13(12(16)17)7-5-4-6-10(13)11(14)15/h3,9-10H,1,4-8H2,2H3,(H,14,15)(H,16,17)
InChIKeyMQRZSDWXVNPGHT-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.92
Rot. Bonds6

About 1-(1-prop-2-enoxyethyl)cyclohexane-1,2-dicarboxylic acid

1-(1-prop-2-enoxyethyl)cyclohexane-1,2-dicarboxylic acid (PubChem CID 175429679) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-(1-prop-2-enoxyethyl)cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-(1-prop-2-enoxyethyl)cyclohexane-1,2-dicarboxylic acid
PubChem CID175429679
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name1-(1-prop-2-enoxyethyl)cyclohexane-1,2-dicarboxylic acid
SMILESC=CCOC(C)C1(C(=O)O)CCCCC1C(=O)O
InChIInChI=1S/C13H20O5/c1-3-8-18-9(2)13(12(16)17)7-5-4-6-10(13)11(14)15/h3,9-10H,1,4-8H2,2H3,(H,14,15)(H,16,17)
InChIKeyMQRZSDWXVNPGHT-UHFFFAOYSA-N
XLogP1.92
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2R)-2-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid
CID 134957756
2-Methyl-2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]cyclohexane-1-carboxylic acid
CID 170842331
2-Prop-2-enoxycarbonylcyclohexane-1-carboxylic acid
CID 15703411
1-[1-(2-Methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid
CID 18690220
1,2-Bis(1-prop-2-enoyloxyethyl)cyclohexane-1,2-dicarboxylic acid
CID 20373798
2-Methyl-2-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid
CID 21426908
2-(2-Prop-2-enoyloxybutoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23001977
1-(1-Prop-2-enoyloxyethyl)cyclohexane-1,2-dicarboxylic acid
CID 23026239
2-(2-Prop-2-enoyloxypropoxycarbonyl)cyclohexane-1-carboxylic acid
CID 54220414
1-(2-Prop-2-enoyloxypropyl)cyclohexane-1,2-dicarboxylic acid
CID 56634315
1-(1-Prop-2-enoyloxyprop-2-enyl)cyclohexane-1,2-dicarboxylic acid
CID 66693287
2-Cyclohexyl-2-prop-2-enoxycarbonylpentanoic acid
CID 67553278

Frequently Asked Questions

What is the IUPAC name of 1-(1-prop-2-enoxyethyl)cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 1-(1-prop-2-enoxyethyl)cyclohexane-1,2-dicarboxylic acid (CID 175429679) is 1-(1-prop-2-enoxyethyl)cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 1-(1-prop-2-enoxyethyl)cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 1-(1-prop-2-enoxyethyl)cyclohexane-1,2-dicarboxylic acid is C=CCOC(C)C1(C(=O)O)CCCCC1C(=O)O.
What is the InChIKey of 1-(1-prop-2-enoxyethyl)cyclohexane-1,2-dicarboxylic acid?
The InChIKey is MQRZSDWXVNPGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-3-8-18-9(2)13(12(16)17)7-5-4-6-10(13)11(14)15/h3,9-10H,1,4-8H2,2H3,(H,14,15)(H,16,17).
What are the key properties of 1-(1-prop-2-enoxyethyl)cyclohexane-1,2-dicarboxylic acid?
1-(1-prop-2-enoxyethyl)cyclohexane-1,2-dicarboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-prop-2-enoxyethyl)cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 175429679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).