1-[1-(1-carboxycyclohexyl)-2-ethylbut-1-enyl]cyclohexane-1-carboxylic acid

C20H32O4 — CID 57212056

IUPAC1-[1-(1-carboxycyclohexyl)-2-ethylbut-1-enyl]cyclohexane-1-carboxylic acid
SMILESCCC(CC)=C(C1(C(=O)O)CCCCC1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C20H32O4/c1-3-15(4-2)16(19(17(21)22)11-7-5-8-12-19)20(18(23)24)13-9-6-10-14-20/h3-14H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyXSPASQMJSDOEAJ-UHFFFAOYSA-N
MW336.47 g/mol
LogP5.17
Rot. Bonds6

About 1-[1-(1-carboxycyclohexyl)-2-ethylbut-1-enyl]cyclohexane-1-carboxylic acid

1-[1-(1-carboxycyclohexyl)-2-ethylbut-1-enyl]cyclohexane-1-carboxylic acid (PubChem CID 57212056) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 1-[1-(1-carboxycyclohexyl)-2-ethylbut-1-enyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[1-(1-carboxycyclohexyl)-2-ethylbut-1-enyl]cyclohexane-1-carboxylic acid
PubChem CID57212056
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name1-[1-(1-carboxycyclohexyl)-2-ethylbut-1-enyl]cyclohexane-1-carboxylic acid
SMILESCCC(CC)=C(C1(C(=O)O)CCCCC1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C20H32O4/c1-3-15(4-2)16(19(17(21)22)11-7-5-8-12-19)20(18(23)24)13-9-6-10-14-20/h3-14H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyXSPASQMJSDOEAJ-UHFFFAOYSA-N
XLogP5.17
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-carboxycyclohexyl)-2-ethylbut-1-enyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[1-(1-carboxycyclohexyl)-2-ethylbut-1-enyl]cyclohexane-1-carboxylic acid (CID 57212056) is 1-[1-(1-carboxycyclohexyl)-2-ethylbut-1-enyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[1-(1-carboxycyclohexyl)-2-ethylbut-1-enyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[1-(1-carboxycyclohexyl)-2-ethylbut-1-enyl]cyclohexane-1-carboxylic acid is CCC(CC)=C(C1(C(=O)O)CCCCC1)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[1-(1-carboxycyclohexyl)-2-ethylbut-1-enyl]cyclohexane-1-carboxylic acid?
The InChIKey is XSPASQMJSDOEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-3-15(4-2)16(19(17(21)22)11-7-5-8-12-19)20(18(23)24)13-9-6-10-14-20/h3-14H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 1-[1-(1-carboxycyclohexyl)-2-ethylbut-1-enyl]cyclohexane-1-carboxylic acid?
1-[1-(1-carboxycyclohexyl)-2-ethylbut-1-enyl]cyclohexane-1-carboxylic acid has a molecular weight of 336.47 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-carboxycyclohexyl)-2-ethylbut-1-enyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57212056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).