dimethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate

C17H24O4 — CID 137373887

IUPACdimethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
SMILESCCCCCC1(C=C(C(=O)OC)C(=O)OC)C=CC=CC1
InChIInChI=1S/C17H24O4/c1-4-5-7-10-17(11-8-6-9-12-17)13-14(15(18)20-2)16(19)21-3/h6,8-9,11,13H,4-5,7,10,12H2,1-3H3
InChIKeyVRVBCLWRSFBLMR-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.34
Rot. Bonds7

About dimethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate

dimethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate (PubChem CID 137373887) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is dimethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
PubChem CID137373887
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namedimethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
SMILESCCCCCC1(C=C(C(=O)OC)C(=O)OC)C=CC=CC1
InChIInChI=1S/C17H24O4/c1-4-5-7-10-17(11-8-6-9-12-17)13-14(15(18)20-2)16(19)21-3/h6,8-9,11,13H,4-5,7,10,12H2,1-3H3
InChIKeyVRVBCLWRSFBLMR-UHFFFAOYSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.34
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
diethyl 2-[(1-hexylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
CID 140676685
bis(2-methylpropyl) 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
CID 137373716
(1-octylcyclohexa-2,4-dien-1-yl)phosphonic acid
CID 171390693
bis(2-methylpropyl) 2-[[1-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methylidene]propanedioate
CID 137373947
(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
dimethyl cyclohexa-2,4-diene-1,1-dicarboxylate
CID 12865894
1-propylcyclohexa-2,4-diene-1-carboxylic acid
CID 21221967
N,N-dimethyl-1-(1-octadecylcyclohexa-2,4-dien-1-yl)methanamine;hydrochloride
CID 175492807
1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 174885576

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate?
The IUPAC name of dimethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate (CID 137373887) is dimethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate is CCCCCC1(C=C(C(=O)OC)C(=O)OC)C=CC=CC1.
What is the InChIKey of dimethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate?
The InChIKey is VRVBCLWRSFBLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-4-5-7-10-17(11-8-6-9-12-17)13-14(15(18)20-2)16(19)21-3/h6,8-9,11,13H,4-5,7,10,12H2,1-3H3.
What are the key properties of dimethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate?
dimethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate has a molecular weight of 292.38 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate is sourced from PubChem (CID 137373887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).