bis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate

C30H40O4 — CID 174219135

IUPACbis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate
SMILESO=C(OCCCCCc1ccccc1)C1CCCCC1C(=O)OCCCCCc1ccccc1
InChIInChI=1S/C30H40O4/c31-29(33-23-13-3-9-19-25-15-5-1-6-16-25)27-21-11-12-22-28(27)30(32)34-24-14-4-10-20-26-17-7-2-8-18-26/h1-2,5-8,15-18,27-28H,3-4,9-14,19-24H2
InChIKeyZCPPRYDDZSAJTE-UHFFFAOYSA-N
MW464.65 g/mol
LogP6.71
Rot. Bonds14

About bis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate

bis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate (PubChem CID 174219135) has the molecular formula C30H40O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is bis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate
PubChem CID174219135
Molecular FormulaC30H40O4
Molecular Weight464.65 g/mol
Exact Mass464.29
IUPAC Namebis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate
SMILESO=C(OCCCCCc1ccccc1)C1CCCCC1C(=O)OCCCCCc1ccccc1
InChIInChI=1S/C30H40O4/c31-29(33-23-13-3-9-19-25-15-5-1-6-16-25)27-21-11-12-22-28(27)30(32)34-24-14-4-10-20-26-17-7-2-8-18-26/h1-2,5-8,15-18,27-28H,3-4,9-14,19-24H2
InChIKeyZCPPRYDDZSAJTE-UHFFFAOYSA-N
XLogP6.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-phenyloctyl carbamate
CID 67180735
bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate
CID 71382772
4-phenylbutyl 3-(4-phenylbutoxy)cyclopentane-1-carboxylate
CID 77177493
4-phenylbutyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 57351422
4-phenylbutyl 1-(N-aminoanilino)piperidine-2-carboxylate
CID 142067129
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
1-O-nonyl 2-O-(2-phenylphenyl) cyclohexane-1,2-dicarboxylate
CID 91722359
cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 7052272
2-phenylethyl oxane-2-carboxylate
CID 151584016
8-(8-phenyloctoxy)octylbenzene
CID 56628536
heptyl 7-phenylheptyl carbonate
CID 67251382

Frequently Asked Questions

What is the IUPAC name of bis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of bis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate (CID 174219135) is bis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for bis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for bis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate is O=C(OCCCCCc1ccccc1)C1CCCCC1C(=O)OCCCCCc1ccccc1.
What is the InChIKey of bis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is ZCPPRYDDZSAJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O4/c31-29(33-23-13-3-9-19-25-15-5-1-6-16-25)27-21-11-12-22-28(27)30(32)34-24-14-4-10-20-26-17-7-2-8-18-26/h1-2,5-8,15-18,27-28H,3-4,9-14,19-24H2.
What are the key properties of bis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate?
bis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate has a molecular weight of 464.65 g/mol, XLogP of 6.71, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 174219135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).