2-[2-[(4E)-1-methyl-6-propan-2-ylcyclooct-4-en-1-yl]-2-oxoethyl]butanedioic acid

C18H28O5 — CID 169024364

IUPAC2-[2-[(4E)-1-methyl-6-propan-2-ylcyclooct-4-en-1-yl]-2-oxoethyl]butanedioic acid
SMILESCC(C)C1/C=C\CCC(C)(C(=O)CC(CC(=O)O)C(=O)O)CC1
InChIInChI=1S/C18H28O5/c1-12(2)13-6-4-5-8-18(3,9-7-13)15(19)10-14(17(22)23)11-16(20)21/h4,6,12-14H,5,7-11H2,1-3H3,(H,20,21)(H,22,23)/b6-4-
InChIKeyPVBBRXZHHNVAJW-XQRVVYSFSA-N
MW324.42 g/mol
LogP3.53
Rot. Bonds7

About 2-[2-[(4E)-1-methyl-6-propan-2-ylcyclooct-4-en-1-yl]-2-oxoethyl]butanedioic acid

2-[2-[(4E)-1-methyl-6-propan-2-ylcyclooct-4-en-1-yl]-2-oxoethyl]butanedioic acid (PubChem CID 169024364) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[2-[(4E)-1-methyl-6-propan-2-ylcyclooct-4-en-1-yl]-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-[(4E)-1-methyl-6-propan-2-ylcyclooct-4-en-1-yl]-2-oxoethyl]butanedioic acid
PubChem CID169024364
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name2-[2-[(4E)-1-methyl-6-propan-2-ylcyclooct-4-en-1-yl]-2-oxoethyl]butanedioic acid
SMILESCC(C)C1/C=C\CCC(C)(C(=O)CC(CC(=O)O)C(=O)O)CC1
InChIInChI=1S/C18H28O5/c1-12(2)13-6-4-5-8-18(3,9-7-13)15(19)10-14(17(22)23)11-16(20)21/h4,6,12-14H,5,7-11H2,1-3H3,(H,20,21)(H,22,23)/b6-4-
InChIKeyPVBBRXZHHNVAJW-XQRVVYSFSA-N
XLogP3.53
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.53
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

(1S,4Z,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid;bis((1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid);(1R,4Z,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid;bis((1R,4E,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid)
CID 167557842
(2R)-2-[(1S)-cyclopent-2-en-1-yl]propanoic acid
CID 55301012
trisodium;hydride;propane-1,2,3-tricarboxylic acid
CID 173014092
4-cyclohex-2-en-1-yl-2-methylpentanoic acid
CID 22395768
(1R,2S)-1-hydroxy-2-propan-2-ylcyclohex-3-ene-1-carboxylic acid
CID 130971202
2-(2-chloro-2-oxoethyl)butanedioic acid
CID 19364489
methyl (1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate
CID 159107949
trisodium;hydride;propane-1,2,3-tricarboxylic acid;hydrate
CID 173458635
(1R,6R)-6-(2,5-dioxopyrrolidin-1-yl)oxy-1-methylcyclooct-4-ene-1-carboxylic acid
CID 163557459
2-(3,3-dimethylbutyl)butanedioic acid
CID 87993022
(2S)-2-cyclopent-2-en-1-yl-2-hydroxyacetic acid
CID 70607167
[(1S,2E,6S)-6-(2,2-dimethylpropanoyl)-6-methylcyclooct-2-en-1-yl] 2,2-dimethylpropanoate
CID 162467867

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4E)-1-methyl-6-propan-2-ylcyclooct-4-en-1-yl]-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-[2-[(4E)-1-methyl-6-propan-2-ylcyclooct-4-en-1-yl]-2-oxoethyl]butanedioic acid (CID 169024364) is 2-[2-[(4E)-1-methyl-6-propan-2-ylcyclooct-4-en-1-yl]-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-[2-[(4E)-1-methyl-6-propan-2-ylcyclooct-4-en-1-yl]-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-[2-[(4E)-1-methyl-6-propan-2-ylcyclooct-4-en-1-yl]-2-oxoethyl]butanedioic acid is CC(C)C1/C=C\CCC(C)(C(=O)CC(CC(=O)O)C(=O)O)CC1.
What is the InChIKey of 2-[2-[(4E)-1-methyl-6-propan-2-ylcyclooct-4-en-1-yl]-2-oxoethyl]butanedioic acid?
The InChIKey is PVBBRXZHHNVAJW-XQRVVYSFSA-N. The full InChI is InChI=1S/C18H28O5/c1-12(2)13-6-4-5-8-18(3,9-7-13)15(19)10-14(17(22)23)11-16(20)21/h4,6,12-14H,5,7-11H2,1-3H3,(H,20,21)(H,22,23)/b6-4-.
What are the key properties of 2-[2-[(4E)-1-methyl-6-propan-2-ylcyclooct-4-en-1-yl]-2-oxoethyl]butanedioic acid?
2-[2-[(4E)-1-methyl-6-propan-2-ylcyclooct-4-en-1-yl]-2-oxoethyl]butanedioic acid has a molecular weight of 324.42 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4E)-1-methyl-6-propan-2-ylcyclooct-4-en-1-yl]-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 169024364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).