2-[1-(6-ethyl-1-pentylcyclohexa-2,4-dien-1-yl)propylidene]propanedioic acid

C19H28O4 — CID 90311156

IUPAC2-[1-(6-ethyl-1-pentylcyclohexa-2,4-dien-1-yl)propylidene]propanedioic acid
SMILESCCCCCC1(C(CC)=C(C(=O)O)C(=O)O)C=CC=CC1CC
InChIInChI=1S/C19H28O4/c1-4-7-9-12-19(13-10-8-11-14(19)5-2)15(6-3)16(17(20)21)18(22)23/h8,10-11,13-14H,4-7,9,12H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyCCNKGVUZOYNYIL-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.58
Rot. Bonds9

About 2-[1-(6-ethyl-1-pentylcyclohexa-2,4-dien-1-yl)propylidene]propanedioic acid

2-[1-(6-ethyl-1-pentylcyclohexa-2,4-dien-1-yl)propylidene]propanedioic acid (PubChem CID 90311156) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-[1-(6-ethyl-1-pentylcyclohexa-2,4-dien-1-yl)propylidene]propanedioic acid.

Molecular Properties

Compound Name2-[1-(6-ethyl-1-pentylcyclohexa-2,4-dien-1-yl)propylidene]propanedioic acid
PubChem CID90311156
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name2-[1-(6-ethyl-1-pentylcyclohexa-2,4-dien-1-yl)propylidene]propanedioic acid
SMILESCCCCCC1(C(CC)=C(C(=O)O)C(=O)O)C=CC=CC1CC
InChIInChI=1S/C19H28O4/c1-4-7-9-12-19(13-10-8-11-14(19)5-2)15(6-3)16(17(20)21)18(22)23/h8,10-11,13-14H,4-7,9,12H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyCCNKGVUZOYNYIL-UHFFFAOYSA-N
XLogP4.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-decylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 67747019
1-butyl-6-[2-(2-propylphenyl)ethyl]cyclohexa-2,4-diene-1-carboxylic acid
CID 172797659
1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 174885576
6-butyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde
CID 87076835
1,6-dioctadecylcyclohexa-2,4-dien-1-amine
CID 174642981
1-bromo-6-ethylcyclohexa-2,4-dien-1-ol
CID 174381773
(1-methyl-6-propylcyclohexa-2,4-dien-1-yl)methanol
CID 175761556
6-ethyl-5-fluoro-5-methylcyclohexa-1,3-diene
CID 139457511
2-(6-ethenyl-6-hydroxycyclohexa-2,4-dien-1-yl)acetic acid
CID 70574562
2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)hexanoic acid
CID 67426328
2,6-dichloro-6-pentylcyclohexa-2,4-diene-1-carboxylic acid
CID 71093592
5-dodecyl-6-phenyl-5-propylcyclohexa-1,3-diene
CID 174623431

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-ethyl-1-pentylcyclohexa-2,4-dien-1-yl)propylidene]propanedioic acid?
The IUPAC name of 2-[1-(6-ethyl-1-pentylcyclohexa-2,4-dien-1-yl)propylidene]propanedioic acid (CID 90311156) is 2-[1-(6-ethyl-1-pentylcyclohexa-2,4-dien-1-yl)propylidene]propanedioic acid.
What is the SMILES notation for 2-[1-(6-ethyl-1-pentylcyclohexa-2,4-dien-1-yl)propylidene]propanedioic acid?
The canonical SMILES for 2-[1-(6-ethyl-1-pentylcyclohexa-2,4-dien-1-yl)propylidene]propanedioic acid is CCCCCC1(C(CC)=C(C(=O)O)C(=O)O)C=CC=CC1CC.
What is the InChIKey of 2-[1-(6-ethyl-1-pentylcyclohexa-2,4-dien-1-yl)propylidene]propanedioic acid?
The InChIKey is CCNKGVUZOYNYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-4-7-9-12-19(13-10-8-11-14(19)5-2)15(6-3)16(17(20)21)18(22)23/h8,10-11,13-14H,4-7,9,12H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-[1-(6-ethyl-1-pentylcyclohexa-2,4-dien-1-yl)propylidene]propanedioic acid?
2-[1-(6-ethyl-1-pentylcyclohexa-2,4-dien-1-yl)propylidene]propanedioic acid has a molecular weight of 320.43 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-ethyl-1-pentylcyclohexa-2,4-dien-1-yl)propylidene]propanedioic acid is sourced from PubChem (CID 90311156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).