1-O-(7-methyloctyl) 2-O-(1-phenylethyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate

C26H38O4 — CID 140544792

IUPAC1-O-(7-methyloctyl) 2-O-(1-phenylethyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate
SMILESCC1=CCC(C(=O)OCCCCCCC(C)C)C(C(=O)OC(C)c2ccccc2)C1
InChIInChI=1S/C26H38O4/c1-19(2)12-8-5-6-11-17-29-25(27)23-16-15-20(3)18-24(23)26(28)30-21(4)22-13-9-7-10-14-22/h7,9-10,13-15,19,21,23-24H,5-6,8,11-12,16-18H2,1-4H3
InChIKeyZKFNSJASBMRYRQ-UHFFFAOYSA-N
MW414.59 g/mol
LogP6.41
Rot. Bonds11

About 1-O-(7-methyloctyl) 2-O-(1-phenylethyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate

1-O-(7-methyloctyl) 2-O-(1-phenylethyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate (PubChem CID 140544792) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is 1-O-(7-methyloctyl) 2-O-(1-phenylethyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(7-methyloctyl) 2-O-(1-phenylethyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate
PubChem CID140544792
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Name1-O-(7-methyloctyl) 2-O-(1-phenylethyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate
SMILESCC1=CCC(C(=O)OCCCCCCC(C)C)C(C(=O)OC(C)c2ccccc2)C1
InChIInChI=1S/C26H38O4/c1-19(2)12-8-5-6-11-17-29-25(27)23-16-15-20(3)18-24(23)26(28)30-21(4)22-13-9-7-10-14-22/h7,9-10,13-15,19,21,23-24H,5-6,8,11-12,16-18H2,1-4H3
InChIKeyZKFNSJASBMRYRQ-UHFFFAOYSA-N
XLogP6.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-(7-methyloctyl) 2-O-(1-phenylethyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate with MolForge

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Related Compounds

diheptyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 66938185
ditetradecan-2-yl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 139821214
6-(17-methyloctadecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69471280
6-(9-methyldecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473448
2-O-(4-methylpentyl) 1-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate
CID 91710003
diethyl (1S,2S)-4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 22215188
diethyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 564350
bis(2-methylhexyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 139780196
2,4,5-tris(9-methyldecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984685
2,4,5-tris(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23444148
bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 11524680
1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 91227939

Frequently Asked Questions

What is the IUPAC name of 1-O-(7-methyloctyl) 2-O-(1-phenylethyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 1-O-(7-methyloctyl) 2-O-(1-phenylethyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate (CID 140544792) is 1-O-(7-methyloctyl) 2-O-(1-phenylethyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(7-methyloctyl) 2-O-(1-phenylethyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 1-O-(7-methyloctyl) 2-O-(1-phenylethyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate is CC1=CCC(C(=O)OCCCCCCC(C)C)C(C(=O)OC(C)c2ccccc2)C1.
What is the InChIKey of 1-O-(7-methyloctyl) 2-O-(1-phenylethyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is ZKFNSJASBMRYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O4/c1-19(2)12-8-5-6-11-17-29-25(27)23-16-15-20(3)18-24(23)26(28)30-21(4)22-13-9-7-10-14-22/h7,9-10,13-15,19,21,23-24H,5-6,8,11-12,16-18H2,1-4H3.
What are the key properties of 1-O-(7-methyloctyl) 2-O-(1-phenylethyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate?
1-O-(7-methyloctyl) 2-O-(1-phenylethyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 414.59 g/mol, XLogP of 6.41, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(7-methyloctyl) 2-O-(1-phenylethyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 140544792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).