diethyl 2-[(1-hexylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate

C20H30O4 — CID 140676685

IUPACdiethyl 2-[(1-hexylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
SMILESCCCCCCC1(C=C(C(=O)OCC)C(=O)OCC)C=CC=CC1
InChIInChI=1S/C20H30O4/c1-4-7-8-10-13-20(14-11-9-12-15-20)16-17(18(21)23-5-2)19(22)24-6-3/h9,11-12,14,16H,4-8,10,13,15H2,1-3H3
InChIKeyFCVXQKCUZDVXRT-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.51
Rot. Bonds10

About diethyl 2-[(1-hexylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate

diethyl 2-[(1-hexylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate (PubChem CID 140676685) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is diethyl 2-[(1-hexylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1-hexylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
PubChem CID140676685
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Namediethyl 2-[(1-hexylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
SMILESCCCCCCC1(C=C(C(=O)OCC)C(=O)OCC)C=CC=CC1
InChIInChI=1S/C20H30O4/c1-4-7-8-10-13-20(14-11-9-12-15-20)16-17(18(21)23-5-2)19(22)24-6-3/h9,11-12,14,16H,4-8,10,13,15H2,1-3H3
InChIKeyFCVXQKCUZDVXRT-UHFFFAOYSA-N
XLogP4.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

diethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
CID 140676679
bis(2-methylpropyl) 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
CID 137373716
dimethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
CID 137373887
bis(2-methylpropyl) 2-[[1-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methylidene]propanedioate
CID 137373947
(1-octylcyclohexa-2,4-dien-1-yl)phosphonic acid
CID 171390693
(1-butylcyclohexa-2,4-dien-1-yl)phosphonic acid
CID 150403255
5-butyl-5-(2-cyclohexyloxyethenyl)cyclohexa-1,3-diene
CID 139960072
2-(1-ethylcyclohexa-2,4-dien-1-yl)ethenol
CID 141230573
5-nitro-5-octoxycyclohexa-1,3-diene
CID 68601963
ethyl 2-acetyl-4-methyltridec-2-enoate
CID 76619441
ethyl 2-oxoheptanoate
CID 11745091
1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 174885576

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1-hexylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(1-hexylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate (CID 140676685) is diethyl 2-[(1-hexylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(1-hexylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(1-hexylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate is CCCCCCC1(C=C(C(=O)OCC)C(=O)OCC)C=CC=CC1.
What is the InChIKey of diethyl 2-[(1-hexylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate?
The InChIKey is FCVXQKCUZDVXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-4-7-8-10-13-20(14-11-9-12-15-20)16-17(18(21)23-5-2)19(22)24-6-3/h9,11-12,14,16H,4-8,10,13,15H2,1-3H3.
What are the key properties of diethyl 2-[(1-hexylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate?
diethyl 2-[(1-hexylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate has a molecular weight of 334.46 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1-hexylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate is sourced from PubChem (CID 140676685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).