5-[(6Z)-6-[(4E)-cyclooct-4-en-1-yl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]pentanoic acid

C22H34O4 — CID 139404903

IUPAC5-[(6Z)-6-[(4E)-cyclooct-4-en-1-yl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]pentanoic acid
SMILESO=C(O)CCCCC1OC2CC/C=C(/C3CC/C=C\CCC3)CCC2O1
InChIInChI=1S/C22H34O4/c23-21(24)13-6-7-14-22-25-19-12-8-11-18(15-16-20(19)26-22)17-9-4-2-1-3-5-10-17/h1-2,11,17,19-20,22H,3-10,12-16H2,(H,23,24)/b2-1-,18-11+
InChIKeyONLVDEUDKLELTC-IGFLTATQSA-N
MW362.51 g/mol
LogP5.38
Rot. Bonds6

About 5-[(6Z)-6-[(4E)-cyclooct-4-en-1-yl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]pentanoic acid

5-[(6Z)-6-[(4E)-cyclooct-4-en-1-yl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]pentanoic acid (PubChem CID 139404903) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 5-[(6Z)-6-[(4E)-cyclooct-4-en-1-yl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(6Z)-6-[(4E)-cyclooct-4-en-1-yl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]pentanoic acid
PubChem CID139404903
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name5-[(6Z)-6-[(4E)-cyclooct-4-en-1-yl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]pentanoic acid
SMILESO=C(O)CCCCC1OC2CC/C=C(/C3CC/C=C\CCC3)CCC2O1
InChIInChI=1S/C22H34O4/c23-21(24)13-6-7-14-22-25-19-12-8-11-18(15-16-20(19)26-22)17-9-4-2-1-3-5-10-17/h1-2,11,17,19-20,22H,3-10,12-16H2,(H,23,24)/b2-1-,18-11+
InChIKeyONLVDEUDKLELTC-IGFLTATQSA-N
XLogP5.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(6Z)-6-[(4E)-cyclooct-4-en-1-yl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]pentanoic acid with MolForge

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Related Compounds

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1-cyclobutylcyclobutene
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cyclohexene;bis(nonanoic acid)
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5-(2-aminocyclopentyl)pentanoic acid
CID 163221565
8-[(3R)-3-(7-carboxyheptyl)oxiran-2-yl]octanoic acid
CID 87164539
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CID 107448290
13-cyclopent-2-en-1-yltridecanoic acid;piperazine
CID 54610132
7-cyclohexylheptanoic acid
CID 71560336

Frequently Asked Questions

What is the IUPAC name of 5-[(6Z)-6-[(4E)-cyclooct-4-en-1-yl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]pentanoic acid?
The IUPAC name of 5-[(6Z)-6-[(4E)-cyclooct-4-en-1-yl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]pentanoic acid (CID 139404903) is 5-[(6Z)-6-[(4E)-cyclooct-4-en-1-yl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]pentanoic acid.
What is the SMILES notation for 5-[(6Z)-6-[(4E)-cyclooct-4-en-1-yl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]pentanoic acid?
The canonical SMILES for 5-[(6Z)-6-[(4E)-cyclooct-4-en-1-yl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]pentanoic acid is O=C(O)CCCCC1OC2CC/C=C(/C3CC/C=C\CCC3)CCC2O1.
What is the InChIKey of 5-[(6Z)-6-[(4E)-cyclooct-4-en-1-yl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]pentanoic acid?
The InChIKey is ONLVDEUDKLELTC-IGFLTATQSA-N. The full InChI is InChI=1S/C22H34O4/c23-21(24)13-6-7-14-22-25-19-12-8-11-18(15-16-20(19)26-22)17-9-4-2-1-3-5-10-17/h1-2,11,17,19-20,22H,3-10,12-16H2,(H,23,24)/b2-1-,18-11+.
What are the key properties of 5-[(6Z)-6-[(4E)-cyclooct-4-en-1-yl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]pentanoic acid?
5-[(6Z)-6-[(4E)-cyclooct-4-en-1-yl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]pentanoic acid has a molecular weight of 362.51 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6Z)-6-[(4E)-cyclooct-4-en-1-yl]-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]pentanoic acid is sourced from PubChem (CID 139404903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).