2-[[3,4-bis(2-carboxyprop-2-enyl)cyclohexyl]methyl]prop-2-enoic acid

C18H24O6 — CID 18172704

IUPAC2-[[3,4-bis(2-carboxyprop-2-enyl)cyclohexyl]methyl]prop-2-enoic acid
SMILESC=C(CC1CCC(CC(=C)C(=O)O)C(CC(=C)C(=O)O)C1)C(=O)O
InChIInChI=1S/C18H24O6/c1-10(16(19)20)6-13-4-5-14(7-11(2)17(21)22)15(9-13)8-12(3)18(23)24/h13-15H,1-9H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeyISJFHCYOSFKHFK-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.11
Rot. Bonds9

About 2-[[3,4-bis(2-carboxyprop-2-enyl)cyclohexyl]methyl]prop-2-enoic acid

2-[[3,4-bis(2-carboxyprop-2-enyl)cyclohexyl]methyl]prop-2-enoic acid (PubChem CID 18172704) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is 2-[[3,4-bis(2-carboxyprop-2-enyl)cyclohexyl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[3,4-bis(2-carboxyprop-2-enyl)cyclohexyl]methyl]prop-2-enoic acid
PubChem CID18172704
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name2-[[3,4-bis(2-carboxyprop-2-enyl)cyclohexyl]methyl]prop-2-enoic acid
SMILESC=C(CC1CCC(CC(=C)C(=O)O)C(CC(=C)C(=O)O)C1)C(=O)O
InChIInChI=1S/C18H24O6/c1-10(16(19)20)6-13-4-5-14(7-11(2)17(21)22)15(9-13)8-12(3)18(23)24/h13-15H,1-9H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeyISJFHCYOSFKHFK-UHFFFAOYSA-N
XLogP3.11
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,4-bis(2-carboxyprop-2-enyl)cyclohexyl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[3,4-bis(2-carboxyprop-2-enyl)cyclohexyl]methyl]prop-2-enoic acid (CID 18172704) is 2-[[3,4-bis(2-carboxyprop-2-enyl)cyclohexyl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[3,4-bis(2-carboxyprop-2-enyl)cyclohexyl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[3,4-bis(2-carboxyprop-2-enyl)cyclohexyl]methyl]prop-2-enoic acid is C=C(CC1CCC(CC(=C)C(=O)O)C(CC(=C)C(=O)O)C1)C(=O)O.
What is the InChIKey of 2-[[3,4-bis(2-carboxyprop-2-enyl)cyclohexyl]methyl]prop-2-enoic acid?
The InChIKey is ISJFHCYOSFKHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6/c1-10(16(19)20)6-13-4-5-14(7-11(2)17(21)22)15(9-13)8-12(3)18(23)24/h13-15H,1-9H2,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[[3,4-bis(2-carboxyprop-2-enyl)cyclohexyl]methyl]prop-2-enoic acid?
2-[[3,4-bis(2-carboxyprop-2-enyl)cyclohexyl]methyl]prop-2-enoic acid has a molecular weight of 336.38 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,4-bis(2-carboxyprop-2-enyl)cyclohexyl]methyl]prop-2-enoic acid is sourced from PubChem (CID 18172704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).