1-decylcyclohexa-3,5-diene-1,2-dicarboxylic acid

C18H28O4 — CID 67747019

IUPAC1-decylcyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESCCCCCCCCCCC1(C(=O)O)C=CC=CC1C(=O)O
InChIInChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-10-13-18(17(21)22)14-11-9-12-15(18)16(19)20/h9,11-12,14-15H,2-8,10,13H2,1H3,(H,19,20)(H,21,22)
InChIKeyYBWYRGOOKBJXBO-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.41
Rot. Bonds11

About 1-decylcyclohexa-3,5-diene-1,2-dicarboxylic acid

1-decylcyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 67747019) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-decylcyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-decylcyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID67747019
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name1-decylcyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESCCCCCCCCCCC1(C(=O)O)C=CC=CC1C(=O)O
InChIInChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-10-13-18(17(21)22)14-11-9-12-15(18)16(19)20/h9,11-12,14-15H,2-8,10,13H2,1H3,(H,19,20)(H,21,22)
InChIKeyYBWYRGOOKBJXBO-UHFFFAOYSA-N
XLogP4.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(dimethylamino)ethyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 174570094
1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 174885576
2-[1-(6-ethyl-1-pentylcyclohexa-2,4-dien-1-yl)propylidene]propanedioic acid
CID 90311156
1-(oxiran-2-ylmethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 150625648
1-butyl-6-[2-(2-propylphenyl)ethyl]cyclohexa-2,4-diene-1-carboxylic acid
CID 172797659
6-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid
CID 149363120
1-hydroxycyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 22292283
6-ethylsulfanyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 70067342
3-decyl-1-octylcyclohexa-2,5-diene-1,4-dicarboxylic acid
CID 70149268
1-(6,6-dibutoxycyclohexa-2,4-dien-1-yl)ethanone
CID 139973216
6-ethyl-6-(4-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 171905909
1-iodo-2,6-dimethyl-4-pentyl-2,3-dihydropyridine-3,4-dicarboxylic acid
CID 88655758

Frequently Asked Questions

What is the IUPAC name of 1-decylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 1-decylcyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 67747019) is 1-decylcyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 1-decylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 1-decylcyclohexa-3,5-diene-1,2-dicarboxylic acid is CCCCCCCCCCC1(C(=O)O)C=CC=CC1C(=O)O.
What is the InChIKey of 1-decylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is YBWYRGOOKBJXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-10-13-18(17(21)22)14-11-9-12-15(18)16(19)20/h9,11-12,14-15H,2-8,10,13H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 1-decylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
1-decylcyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 308.42 g/mol, XLogP of 4.41, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decylcyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 67747019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).