bis(2-methylpropyl) 5-methylcyclohept-4-ene-1,3-dicarboxylate

C18H30O4 — CID 66938231

IUPACbis(2-methylpropyl) 5-methylcyclohept-4-ene-1,3-dicarboxylate
SMILESCC1=CC(C(=O)OCC(C)C)CC(C(=O)OCC(C)C)CC1
InChIInChI=1S/C18H30O4/c1-12(2)10-21-17(19)15-7-6-14(5)8-16(9-15)18(20)22-11-13(3)4/h8,12-13,15-16H,6-7,9-11H2,1-5H3
InChIKeyUBKFWXOMOBDPJR-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.75
Rot. Bonds6

About bis(2-methylpropyl) 5-methylcyclohept-4-ene-1,3-dicarboxylate

bis(2-methylpropyl) 5-methylcyclohept-4-ene-1,3-dicarboxylate (PubChem CID 66938231) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is bis(2-methylpropyl) 5-methylcyclohept-4-ene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) 5-methylcyclohept-4-ene-1,3-dicarboxylate
PubChem CID66938231
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Namebis(2-methylpropyl) 5-methylcyclohept-4-ene-1,3-dicarboxylate
SMILESCC1=CC(C(=O)OCC(C)C)CC(C(=O)OCC(C)C)CC1
InChIInChI=1S/C18H30O4/c1-12(2)10-21-17(19)15-7-6-14(5)8-16(9-15)18(20)22-11-13(3)4/h8,12-13,15-16H,6-7,9-11H2,1-5H3
InChIKeyUBKFWXOMOBDPJR-UHFFFAOYSA-N
XLogP3.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
methyl (1R,2S,5E)-2-[(2E)-1-acetyloxy-6-methylhepta-2,5-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate
CID 23655341
3,7-Dimethyloct-6-en-1-yl tetradecanoate
CID 85793156
Citronellyl octanoate
CID 527286
3,7-Dimethyloct-6-en-1-yl palmitate
CID 54526177
Citronellyl stearate
CID 91697654
(E)-3,7-Dimethyl-6-octenyl 3,7-dimethyl-2,6-octadienoate
CID 56936011
(4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-(4-methylpent-3-enyl)-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
CID 21626585
(4S,4aS,7E,11aS)-7-methyl-11-methylidene-4-(4-methylpent-3-enyl)-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
CID 162999538
(4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-penta-3,4-dienyl-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
CID 10266030
Ethyl 2-(1-cyclohexenyl)butanoate
CID 294553

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 5-methylcyclohept-4-ene-1,3-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 5-methylcyclohept-4-ene-1,3-dicarboxylate (CID 66938231) is bis(2-methylpropyl) 5-methylcyclohept-4-ene-1,3-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 5-methylcyclohept-4-ene-1,3-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 5-methylcyclohept-4-ene-1,3-dicarboxylate is CC1=CC(C(=O)OCC(C)C)CC(C(=O)OCC(C)C)CC1.
What is the InChIKey of bis(2-methylpropyl) 5-methylcyclohept-4-ene-1,3-dicarboxylate?
The InChIKey is UBKFWXOMOBDPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-12(2)10-21-17(19)15-7-6-14(5)8-16(9-15)18(20)22-11-13(3)4/h8,12-13,15-16H,6-7,9-11H2,1-5H3.
What are the key properties of bis(2-methylpropyl) 5-methylcyclohept-4-ene-1,3-dicarboxylate?
bis(2-methylpropyl) 5-methylcyclohept-4-ene-1,3-dicarboxylate has a molecular weight of 310.43 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 5-methylcyclohept-4-ene-1,3-dicarboxylate is sourced from PubChem (CID 66938231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).