2-O-(7-methyloctyl) 1-O-tridecyl cyclohex-3-ene-1,2-dicarboxylate

C30H54O4 — CID 151490807

IUPAC2-O-(7-methyloctyl) 1-O-tridecyl cyclohex-3-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)C1CCC=CC1C(=O)OCCCCCCC(C)C
InChIInChI=1S/C30H54O4/c1-4-5-6-7-8-9-10-11-12-14-19-24-33-29(31)27-22-17-18-23-28(27)30(32)34-25-20-15-13-16-21-26(2)3/h18,23,26-28H,4-17,19-22,24-25H2,1-3H3
InChIKeyPOKMBQYBUKRJLK-UHFFFAOYSA-N
MW478.76 g/mol
LogP8.57
Rot. Bonds21

About 2-O-(7-methyloctyl) 1-O-tridecyl cyclohex-3-ene-1,2-dicarboxylate

2-O-(7-methyloctyl) 1-O-tridecyl cyclohex-3-ene-1,2-dicarboxylate (PubChem CID 151490807) has the molecular formula C30H54O4 and a molecular weight of 478.76 g/mol. Its IUPAC name is 2-O-(7-methyloctyl) 1-O-tridecyl cyclohex-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(7-methyloctyl) 1-O-tridecyl cyclohex-3-ene-1,2-dicarboxylate
PubChem CID151490807
Molecular FormulaC30H54O4
Molecular Weight478.76 g/mol
Exact Mass478.40
IUPAC Name2-O-(7-methyloctyl) 1-O-tridecyl cyclohex-3-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)C1CCC=CC1C(=O)OCCCCCCC(C)C
InChIInChI=1S/C30H54O4/c1-4-5-6-7-8-9-10-11-12-14-19-24-33-29(31)27-22-17-18-23-28(27)30(32)34-25-20-15-13-16-21-26(2)3/h18,23,26-28H,4-17,19-22,24-25H2,1-3H3
InChIKeyPOKMBQYBUKRJLK-UHFFFAOYSA-N
XLogP8.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.76
LogP ≤ 58.57
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'}

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Related Compounds

bis(7-methyloctyl) cyclohex-3-ene-1,2-dicarboxylate
CID 67041246
2-O-(2-methylpropyl) 1-O-tetradecyl cyclohex-3-ene-1,2-dicarboxylate
CID 152705261
didodecyl cyclohex-3-ene-1,2-dicarboxylate
CID 101298203
2-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 150563699
1-O,2-O,4-O-tris(6-methylheptyl) 5-O-nonyl cyclohexane-1,2,4,5-tetracarboxylate
CID 152692056
6-butoxycarbonylcyclohex-2-ene-1-carboperoxoic acid
CID 160859102
2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984129
2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984027
2-O-(8-methylnonyl) 1-O-octyl cyclohexane-1,2-dicarboxylate
CID 66983566
2-O-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate
CID 66984082
2-O-(4-methylpentyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712212
diheptyl cyclopent-3-ene-1,2-dicarboxylate
CID 66930175

Frequently Asked Questions

What is the IUPAC name of 2-O-(7-methyloctyl) 1-O-tridecyl cyclohex-3-ene-1,2-dicarboxylate?
The IUPAC name of 2-O-(7-methyloctyl) 1-O-tridecyl cyclohex-3-ene-1,2-dicarboxylate (CID 151490807) is 2-O-(7-methyloctyl) 1-O-tridecyl cyclohex-3-ene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(7-methyloctyl) 1-O-tridecyl cyclohex-3-ene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(7-methyloctyl) 1-O-tridecyl cyclohex-3-ene-1,2-dicarboxylate is CCCCCCCCCCCCCOC(=O)C1CCC=CC1C(=O)OCCCCCCC(C)C.
What is the InChIKey of 2-O-(7-methyloctyl) 1-O-tridecyl cyclohex-3-ene-1,2-dicarboxylate?
The InChIKey is POKMBQYBUKRJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O4/c1-4-5-6-7-8-9-10-11-12-14-19-24-33-29(31)27-22-17-18-23-28(27)30(32)34-25-20-15-13-16-21-26(2)3/h18,23,26-28H,4-17,19-22,24-25H2,1-3H3.
What are the key properties of 2-O-(7-methyloctyl) 1-O-tridecyl cyclohex-3-ene-1,2-dicarboxylate?
2-O-(7-methyloctyl) 1-O-tridecyl cyclohex-3-ene-1,2-dicarboxylate has a molecular weight of 478.76 g/mol, XLogP of 8.57, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(7-methyloctyl) 1-O-tridecyl cyclohex-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 151490807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).