dibutyl (4R,5R)-2-phenyl-2-[2-(4-phenyl-1-propylcyclohexyl)but-3-enyl]-1,3-dioxolane-4,5-dicarboxylate

C38H52O6 — CID 173329726

IUPACdibutyl (4R,5R)-2-phenyl-2-[2-(4-phenyl-1-propylcyclohexyl)but-3-enyl]-1,3-dioxolane-4,5-dicarboxylate
SMILESC=CC(CC1(c2ccccc2)O[C@@H](C(=O)OCCCC)[C@H](C(=O)OCCCC)O1)C1(CCC)CCC(c2ccccc2)CC1
InChIInChI=1S/C38H52O6/c1-5-9-26-41-35(39)33-34(36(40)42-27-10-6-2)44-38(43-33,32-19-15-12-16-20-32)28-31(8-4)37(23-7-3)24-21-30(22-25-37)29-17-13-11-14-18-29/h8,11-20,30-31,33-34H,4-7,9-10,21-28H2,1-3H3/t30?,31?,33-,34-,37?/m1/s1
InChIKeyIAJVTWFECXMLNI-VLFAWGHBSA-N
MW604.83 g/mol
LogP8.65
Rot. Bonds16

About dibutyl (4R,5R)-2-phenyl-2-[2-(4-phenyl-1-propylcyclohexyl)but-3-enyl]-1,3-dioxolane-4,5-dicarboxylate

dibutyl (4R,5R)-2-phenyl-2-[2-(4-phenyl-1-propylcyclohexyl)but-3-enyl]-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 173329726) has the molecular formula C38H52O6 and a molecular weight of 604.83 g/mol. Its IUPAC name is dibutyl (4R,5R)-2-phenyl-2-[2-(4-phenyl-1-propylcyclohexyl)but-3-enyl]-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namedibutyl (4R,5R)-2-phenyl-2-[2-(4-phenyl-1-propylcyclohexyl)but-3-enyl]-1,3-dioxolane-4,5-dicarboxylate
PubChem CID173329726
Molecular FormulaC38H52O6
Molecular Weight604.83 g/mol
Exact Mass604.38
IUPAC Namedibutyl (4R,5R)-2-phenyl-2-[2-(4-phenyl-1-propylcyclohexyl)but-3-enyl]-1,3-dioxolane-4,5-dicarboxylate
SMILESC=CC(CC1(c2ccccc2)O[C@@H](C(=O)OCCCC)[C@H](C(=O)OCCCC)O1)C1(CCC)CCC(c2ccccc2)CC1
InChIInChI=1S/C38H52O6/c1-5-9-26-41-35(39)33-34(36(40)42-27-10-6-2)44-38(43-33,32-19-15-12-16-20-32)28-31(8-4)37(23-7-3)24-21-30(22-25-37)29-17-13-11-14-18-29/h8,11-20,30-31,33-34H,4-7,9-10,21-28H2,1-3H3/t30?,31?,33-,34-,37?/m1/s1
InChIKeyIAJVTWFECXMLNI-VLFAWGHBSA-N
XLogP8.65
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.83
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

diethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate
CID 173329737
dimethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate
CID 173329712
butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 10104867
butyl 4-phenylpiperidine-1-carboxylate
CID 22918551
butyl 6-phenyl-2-azaspiro[3.4]octane-2-carboxylate
CID 175842476
3-butoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 171979757
2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate
CID 11161750
butyl prop-2-enoate;styrene
CID 68545727
dibutyl but-2-enedioate;styrene
CID 70528436
bis(butyl prop-2-enoate);styrene
CID 175337841
butyl 4-(1-hydroxyethyl)-4-phenylpiperidine-1-carboxylate
CID 19960200
butyl 1-phenylcyclobutane-1-carboxylate
CID 112724955

Frequently Asked Questions

What is the IUPAC name of dibutyl (4R,5R)-2-phenyl-2-[2-(4-phenyl-1-propylcyclohexyl)but-3-enyl]-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of dibutyl (4R,5R)-2-phenyl-2-[2-(4-phenyl-1-propylcyclohexyl)but-3-enyl]-1,3-dioxolane-4,5-dicarboxylate (CID 173329726) is dibutyl (4R,5R)-2-phenyl-2-[2-(4-phenyl-1-propylcyclohexyl)but-3-enyl]-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for dibutyl (4R,5R)-2-phenyl-2-[2-(4-phenyl-1-propylcyclohexyl)but-3-enyl]-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for dibutyl (4R,5R)-2-phenyl-2-[2-(4-phenyl-1-propylcyclohexyl)but-3-enyl]-1,3-dioxolane-4,5-dicarboxylate is C=CC(CC1(c2ccccc2)O[C@@H](C(=O)OCCCC)[C@H](C(=O)OCCCC)O1)C1(CCC)CCC(c2ccccc2)CC1.
What is the InChIKey of dibutyl (4R,5R)-2-phenyl-2-[2-(4-phenyl-1-propylcyclohexyl)but-3-enyl]-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is IAJVTWFECXMLNI-VLFAWGHBSA-N. The full InChI is InChI=1S/C38H52O6/c1-5-9-26-41-35(39)33-34(36(40)42-27-10-6-2)44-38(43-33,32-19-15-12-16-20-32)28-31(8-4)37(23-7-3)24-21-30(22-25-37)29-17-13-11-14-18-29/h8,11-20,30-31,33-34H,4-7,9-10,21-28H2,1-3H3/t30?,31?,33-,34-,37?/m1/s1.
What are the key properties of dibutyl (4R,5R)-2-phenyl-2-[2-(4-phenyl-1-propylcyclohexyl)but-3-enyl]-1,3-dioxolane-4,5-dicarboxylate?
dibutyl (4R,5R)-2-phenyl-2-[2-(4-phenyl-1-propylcyclohexyl)but-3-enyl]-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 604.83 g/mol, XLogP of 8.65, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (4R,5R)-2-phenyl-2-[2-(4-phenyl-1-propylcyclohexyl)but-3-enyl]-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 173329726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).