dimethyl 4-(6-methylhept-5-en-2-yl)cyclohex-4-ene-1,2-dicarboxylate

C18H28O4 — CID 163556898

IUPACdimethyl 4-(6-methylhept-5-en-2-yl)cyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)C1CC=C(C(C)CCC=C(C)C)CC1C(=O)OC
InChIInChI=1S/C18H28O4/c1-12(2)7-6-8-13(3)14-9-10-15(17(19)21-4)16(11-14)18(20)22-5/h7,9,13,15-16H,6,8,10-11H2,1-5H3
InChIKeyFNVSJHSSQGYMOX-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.67
Rot. Bonds6

About dimethyl 4-(6-methylhept-5-en-2-yl)cyclohex-4-ene-1,2-dicarboxylate

dimethyl 4-(6-methylhept-5-en-2-yl)cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 163556898) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is dimethyl 4-(6-methylhept-5-en-2-yl)cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(6-methylhept-5-en-2-yl)cyclohex-4-ene-1,2-dicarboxylate
PubChem CID163556898
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Namedimethyl 4-(6-methylhept-5-en-2-yl)cyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)C1CC=C(C(C)CCC=C(C)C)CC1C(=O)OC
InChIInChI=1S/C18H28O4/c1-12(2)7-6-8-13(3)14-9-10-15(17(19)21-4)16(11-14)18(20)22-5/h7,9,13,15-16H,6,8,10-11H2,1-5H3
InChIKeyFNVSJHSSQGYMOX-UHFFFAOYSA-N
XLogP3.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl 4-(6-methylhept-5-en-2-yl)cyclohex-4-ene-1,2-dicarboxylate with MolForge

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Related Compounds

diethyl 4-[(E)-6,7,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate
CID 139365035
methyl (1R,6S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylcyclohex-3-ene-1-carboxylate
CID 138726323
dimethyl 4-(4-methylocta-3,7-dienyl)cyclohex-4-ene-1,2-dicarboxylate
CID 123926902
2-[(4S,5S)-4,5-bis(methoxycarbonyl)cyclohexen-1-yl]acetic acid
CID 102426654
2-[(4R,5R)-4,5-bis(methoxycarbonyl)cyclohexen-1-yl]acetic acid
CID 102426655
1-methyl-3-(6-methylhept-5-en-2-yl)-2H-pyrrol-5-one
CID 10512531
1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene
CID 71404158
dibutyl (1R,2S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate
CID 90326837
dimethyl 2-(4-methylpent-3-enyl)propanedioate
CID 71348601
dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 3271327
hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate
CID 7163303
methyl 3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate
CID 161325290

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(6-methylhept-5-en-2-yl)cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-(6-methylhept-5-en-2-yl)cyclohex-4-ene-1,2-dicarboxylate (CID 163556898) is dimethyl 4-(6-methylhept-5-en-2-yl)cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-(6-methylhept-5-en-2-yl)cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-(6-methylhept-5-en-2-yl)cyclohex-4-ene-1,2-dicarboxylate is COC(=O)C1CC=C(C(C)CCC=C(C)C)CC1C(=O)OC.
What is the InChIKey of dimethyl 4-(6-methylhept-5-en-2-yl)cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is FNVSJHSSQGYMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-12(2)7-6-8-13(3)14-9-10-15(17(19)21-4)16(11-14)18(20)22-5/h7,9,13,15-16H,6,8,10-11H2,1-5H3.
What are the key properties of dimethyl 4-(6-methylhept-5-en-2-yl)cyclohex-4-ene-1,2-dicarboxylate?
dimethyl 4-(6-methylhept-5-en-2-yl)cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 308.42 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(6-methylhept-5-en-2-yl)cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 163556898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).