didodecyl cyclohex-3-ene-1,2-dicarboxylate

C32H58O4 — CID 101298203

IUPACdidodecyl cyclohex-3-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)C1C=CCCC1C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C32H58O4/c1-3-5-7-9-11-13-15-17-19-23-27-35-31(33)29-25-21-22-26-30(29)32(34)36-28-24-20-18-16-14-12-10-8-6-4-2/h21,25,29-30H,3-20,22-24,26-28H2,1-2H3
InChIKeyVUCPSRHDPPPYNJ-UHFFFAOYSA-N
MW506.81 g/mol
LogP9.50
Rot. Bonds24

About didodecyl cyclohex-3-ene-1,2-dicarboxylate

didodecyl cyclohex-3-ene-1,2-dicarboxylate (PubChem CID 101298203) has the molecular formula C32H58O4 and a molecular weight of 506.81 g/mol. Its IUPAC name is didodecyl cyclohex-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedidodecyl cyclohex-3-ene-1,2-dicarboxylate
PubChem CID101298203
Molecular FormulaC32H58O4
Molecular Weight506.81 g/mol
Exact Mass506.43
IUPAC Namedidodecyl cyclohex-3-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)C1C=CCCC1C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C32H58O4/c1-3-5-7-9-11-13-15-17-19-23-27-35-31(33)29-25-21-22-26-30(29)32(34)36-28-24-20-18-16-14-12-10-8-6-4-2/h21,25,29-30H,3-20,22-24,26-28H2,1-2H3
InChIKeyVUCPSRHDPPPYNJ-UHFFFAOYSA-N
XLogP9.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.81
LogP ≤ 59.50
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

2-O-(2-methylpropyl) 1-O-tetradecyl cyclohex-3-ene-1,2-dicarboxylate
CID 152705261
2-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 150563699
2-O-(7-methyloctyl) 1-O-tridecyl cyclohex-3-ene-1,2-dicarboxylate
CID 151490807
6-butoxycarbonylcyclohex-2-ene-1-carboperoxoic acid
CID 160859102
diheptyl cyclopent-3-ene-1,2-dicarboxylate
CID 66930175
bis(7-methyloctyl) cyclohex-3-ene-1,2-dicarboxylate
CID 67041246
diheptyl cyclohept-4-ene-1,2-dicarboxylate
CID 66930439
bis(hex-5-enyl) cyclohex-3-ene-1,2-dicarboxylate
CID 101305804
2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712373
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate;cyclohex-3-ene-1,2-dicarboxylic acid
CID 158794518
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206

Frequently Asked Questions

What is the IUPAC name of didodecyl cyclohex-3-ene-1,2-dicarboxylate?
The IUPAC name of didodecyl cyclohex-3-ene-1,2-dicarboxylate (CID 101298203) is didodecyl cyclohex-3-ene-1,2-dicarboxylate.
What is the SMILES notation for didodecyl cyclohex-3-ene-1,2-dicarboxylate?
The canonical SMILES for didodecyl cyclohex-3-ene-1,2-dicarboxylate is CCCCCCCCCCCCOC(=O)C1C=CCCC1C(=O)OCCCCCCCCCCCC.
What is the InChIKey of didodecyl cyclohex-3-ene-1,2-dicarboxylate?
The InChIKey is VUCPSRHDPPPYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58O4/c1-3-5-7-9-11-13-15-17-19-23-27-35-31(33)29-25-21-22-26-30(29)32(34)36-28-24-20-18-16-14-12-10-8-6-4-2/h21,25,29-30H,3-20,22-24,26-28H2,1-2H3.
What are the key properties of didodecyl cyclohex-3-ene-1,2-dicarboxylate?
didodecyl cyclohex-3-ene-1,2-dicarboxylate has a molecular weight of 506.81 g/mol, XLogP of 9.50, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl cyclohex-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 101298203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).