2-O-dodecyl 1-O-heptyl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate

C30H52O6 — CID 174485179

IUPAC2-O-dodecyl 1-O-heptyl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate
SMILESC=CC(=O)OC1(C(=O)OCCCCCCC)CCCCC1C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C30H52O6/c1-4-7-9-11-12-13-14-15-17-20-24-34-28(32)26-22-18-19-23-30(26,36-27(31)6-3)29(33)35-25-21-16-10-8-5-2/h6,26H,3-5,7-25H2,1-2H3
InChIKeyIJAAHJVIWOPDIV-UHFFFAOYSA-N
MW508.74 g/mol
LogP7.62
Rot. Bonds21

About 2-O-dodecyl 1-O-heptyl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate

2-O-dodecyl 1-O-heptyl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate (PubChem CID 174485179) has the molecular formula C30H52O6 and a molecular weight of 508.74 g/mol. Its IUPAC name is 2-O-dodecyl 1-O-heptyl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-dodecyl 1-O-heptyl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate
PubChem CID174485179
Molecular FormulaC30H52O6
Molecular Weight508.74 g/mol
Exact Mass508.38
IUPAC Name2-O-dodecyl 1-O-heptyl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate
SMILESC=CC(=O)OC1(C(=O)OCCCCCCC)CCCCC1C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C30H52O6/c1-4-7-9-11-12-13-14-15-17-20-24-34-28(32)26-22-18-19-23-30(26,36-27(31)6-3)29(33)35-25-21-16-10-8-5-2/h6,26H,3-5,7-25H2,1-2H3
InChIKeyIJAAHJVIWOPDIV-UHFFFAOYSA-N
XLogP7.62
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.74
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-O-dodecyl 1-O-nonyl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate
CID 174499313
1-O-octyl 2-O-propan-2-yl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate
CID 174485167
1-O-nonyl 2-O-propan-2-yl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate
CID 174499286
1-prop-2-enoyloxy-2-propoxycarbonylcyclohexane-1-carboxylic acid
CID 174501872
dioctyl 1-methylcyclohexane-1,2-dicarboxylate
CID 20552029
2-ethoxycarbonyl-1-prop-2-enoyloxycyclohexane-1-carboxylic acid
CID 150323140
3-O-heptyl 1-O-hexyl 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
CID 174485291
1-O-heptyl 4-O-(3-methylbutyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate
CID 174485374
3-O-decyl 1-O-(6-methylheptyl) 1-prop-2-enoyloxycyclohexane-1,3-dicarboxylate
CID 174499308
1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate
CID 122459033
1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate
CID 122459034
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283

Frequently Asked Questions

What is the IUPAC name of 2-O-dodecyl 1-O-heptyl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-dodecyl 1-O-heptyl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate (CID 174485179) is 2-O-dodecyl 1-O-heptyl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-dodecyl 1-O-heptyl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-dodecyl 1-O-heptyl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate is C=CC(=O)OC1(C(=O)OCCCCCCC)CCCCC1C(=O)OCCCCCCCCCCCC.
What is the InChIKey of 2-O-dodecyl 1-O-heptyl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate?
The InChIKey is IJAAHJVIWOPDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O6/c1-4-7-9-11-12-13-14-15-17-20-24-34-28(32)26-22-18-19-23-30(26,36-27(31)6-3)29(33)35-25-21-16-10-8-5-2/h6,26H,3-5,7-25H2,1-2H3.
What are the key properties of 2-O-dodecyl 1-O-heptyl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate?
2-O-dodecyl 1-O-heptyl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate has a molecular weight of 508.74 g/mol, XLogP of 7.62, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-dodecyl 1-O-heptyl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 174485179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).