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

C13H20O5 — CID 150130556

IUPAC1-(2-prop-1-enoxyethyl)cyclohexane-1,2-dicarboxylic acid
SMILESCC=COCCC1(C(=O)O)CCCCC1C(=O)O
InChIInChI=1S/C13H20O5/c1-2-8-18-9-7-13(12(16)17)6-4-3-5-10(13)11(14)15/h2,8,10H,3-7,9H2,1H3,(H,14,15)(H,16,17)
InChIKeyFBDPAQMQCZOBLH-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.27
Rot. Bonds6

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

1-(2-prop-1-enoxyethyl)cyclohexane-1,2-dicarboxylic acid (PubChem CID 150130556) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-(2-prop-1-enoxyethyl)cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-(2-prop-1-enoxyethyl)cyclohexane-1,2-dicarboxylic acid
PubChem CID150130556
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name1-(2-prop-1-enoxyethyl)cyclohexane-1,2-dicarboxylic acid
SMILESCC=COCCC1(C(=O)O)CCCCC1C(=O)O
InChIInChI=1S/C13H20O5/c1-2-8-18-9-7-13(12(16)17)6-4-3-5-10(13)11(14)15/h2,8,10H,3-7,9H2,1H3,(H,14,15)(H,16,17)
InChIKeyFBDPAQMQCZOBLH-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-prop-1-enoxyethyl)cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 1-(2-prop-1-enoxyethyl)cyclohexane-1,2-dicarboxylic acid (CID 150130556) is 1-(2-prop-1-enoxyethyl)cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 1-(2-prop-1-enoxyethyl)cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 1-(2-prop-1-enoxyethyl)cyclohexane-1,2-dicarboxylic acid is CC=COCCC1(C(=O)O)CCCCC1C(=O)O.
What is the InChIKey of 1-(2-prop-1-enoxyethyl)cyclohexane-1,2-dicarboxylic acid?
The InChIKey is FBDPAQMQCZOBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-2-8-18-9-7-13(12(16)17)6-4-3-5-10(13)11(14)15/h2,8,10H,3-7,9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 1-(2-prop-1-enoxyethyl)cyclohexane-1,2-dicarboxylic acid?
1-(2-prop-1-enoxyethyl)cyclohexane-1,2-dicarboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-prop-1-enoxyethyl)cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 150130556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).