5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid

C16H22O4 — CID 173411397

IUPAC5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid
SMILESCCCC=C1C(=CCCC)C(C(=O)O)C=CC1C(=O)O
InChIInChI=1S/C16H22O4/c1-3-5-7-11-12(8-6-4-2)14(16(19)20)10-9-13(11)15(17)18/h7-10,13-14H,3-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyOKLOAJKIOHQSPO-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.41
Rot. Bonds6

About 5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid

5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid (PubChem CID 173411397) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid
PubChem CID173411397
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid
SMILESCCCC=C1C(=CCCC)C(C(=O)O)C=CC1C(=O)O
InChIInChI=1S/C16H22O4/c1-3-5-7-11-12(8-6-4-2)14(16(19)20)10-9-13(11)15(17)18/h7-10,13-14H,3-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyOKLOAJKIOHQSPO-UHFFFAOYSA-N
XLogP3.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,6-di(butylidene)bicyclo[2.2.1]hept-2-ene
CID 174898329
3-propylidenecyclohexa-1,5-diene-1,4-dicarboxylic acid
CID 66617318
3-butylidenecyclopropene
CID 91215868
butanal;terephthalic acid
CID 174990552
(7Z)-7-(2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid
CID 70406047
(E)-hex-2-enoic acid
CID 5282707
2-(1H-inden-1-yl)hex-2-enoic acid
CID 150371655
(7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
CID 10087268
(1R,3Z,4R)-3-butylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98103201
docosakis(hex-2-enoic acid);phosphane
CID 174896095
6-butylidene-3-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid
CID 151554032
docosa-3,6,9,12,15,18-hexaenoic acid
CID 57358010

Frequently Asked Questions

What is the IUPAC name of 5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid?
The IUPAC name of 5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid (CID 173411397) is 5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid.
What is the SMILES notation for 5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid?
The canonical SMILES for 5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid is CCCC=C1C(=CCCC)C(C(=O)O)C=CC1C(=O)O.
What is the InChIKey of 5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid?
The InChIKey is OKLOAJKIOHQSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-5-7-11-12(8-6-4-2)14(16(19)20)10-9-13(11)15(17)18/h7-10,13-14H,3-6H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid?
5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-di(butylidene)cyclohex-2-ene-1,4-dicarboxylic acid is sourced from PubChem (CID 173411397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).