dimethyl 2-[(2-ethynylcyclohexen-1-yl)methyl]-2-pent-4-ynylpropanedioate

C19H24O4 — CID 154711201

IUPACdimethyl 2-[(2-ethynylcyclohexen-1-yl)methyl]-2-pent-4-ynylpropanedioate
SMILESC#CCCCC(CC1=C(C#C)CCCC1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C19H24O4/c1-5-7-10-13-19(17(20)22-3,18(21)23-4)14-16-12-9-8-11-15(16)6-2/h1-2H,7-14H2,3-4H3
InChIKeyWXPCMJNYQYJCJQ-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.02
Rot. Bonds7

About dimethyl 2-[(2-ethynylcyclohexen-1-yl)methyl]-2-pent-4-ynylpropanedioate

dimethyl 2-[(2-ethynylcyclohexen-1-yl)methyl]-2-pent-4-ynylpropanedioate (PubChem CID 154711201) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is dimethyl 2-[(2-ethynylcyclohexen-1-yl)methyl]-2-pent-4-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2-ethynylcyclohexen-1-yl)methyl]-2-pent-4-ynylpropanedioate
PubChem CID154711201
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Namedimethyl 2-[(2-ethynylcyclohexen-1-yl)methyl]-2-pent-4-ynylpropanedioate
SMILESC#CCCCC(CC1=C(C#C)CCCC1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C19H24O4/c1-5-7-10-13-19(17(20)22-3,18(21)23-4)14-16-12-9-8-11-15(16)6-2/h1-2H,7-14H2,3-4H3
InChIKeyWXPCMJNYQYJCJQ-UHFFFAOYSA-N
XLogP3.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.02
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': 'triple_bond', 'substructure': 'N/A'}

Analyze dimethyl 2-[(2-ethynylcyclohexen-1-yl)methyl]-2-pent-4-ynylpropanedioate with MolForge

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Related Compounds

tetraethyl dodeca-1,11-diyne-5,5,6,6-tetracarboxylate
CID 10972404
methyl 2,2-dimethylhex-5-ynoate
CID 122240223
dimethyl 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2-pent-4-ynylpropanedioate
CID 135077508
dimethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride
CID 22364631
dimethyl 2,2-di(nonyl)propanedioate
CID 166760695
ethane;methyl 2-methyl-2-(3-methylphenyl)oct-7-ynoate
CID 171079377
1-ethynyl-2-methoxycyclohexene
CID 135048965
dimethyl 2,2-bis[(Z)-3-methylpent-2-en-4-ynyl]propanedioate
CID 154710908
diethyl 2-but-3-ynyl-2-ethylpropanedioate
CID 103972995
methyl 2-[cyclopentyl(pent-4-ynyl)amino]acetate
CID 112548457
dimethyl 2-but-3-ynyl-2-(3-methylbuta-1,2-dienyl)propanedioate
CID 102299221
2-cyclohexylhept-6-yn-2-ol
CID 114794902

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2-ethynylcyclohexen-1-yl)methyl]-2-pent-4-ynylpropanedioate?
The IUPAC name of dimethyl 2-[(2-ethynylcyclohexen-1-yl)methyl]-2-pent-4-ynylpropanedioate (CID 154711201) is dimethyl 2-[(2-ethynylcyclohexen-1-yl)methyl]-2-pent-4-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-[(2-ethynylcyclohexen-1-yl)methyl]-2-pent-4-ynylpropanedioate?
The canonical SMILES for dimethyl 2-[(2-ethynylcyclohexen-1-yl)methyl]-2-pent-4-ynylpropanedioate is C#CCCCC(CC1=C(C#C)CCCC1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2-ethynylcyclohexen-1-yl)methyl]-2-pent-4-ynylpropanedioate?
The InChIKey is WXPCMJNYQYJCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4/c1-5-7-10-13-19(17(20)22-3,18(21)23-4)14-16-12-9-8-11-15(16)6-2/h1-2H,7-14H2,3-4H3.
What are the key properties of dimethyl 2-[(2-ethynylcyclohexen-1-yl)methyl]-2-pent-4-ynylpropanedioate?
dimethyl 2-[(2-ethynylcyclohexen-1-yl)methyl]-2-pent-4-ynylpropanedioate has a molecular weight of 316.40 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-ethynylcyclohexen-1-yl)methyl]-2-pent-4-ynylpropanedioate is sourced from PubChem (CID 154711201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).