4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate

C30H40O4 — CID 21028985

IUPAC4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
SMILESCCCCCCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCC)cc3)CC2)cc1
InChIInChI=1S/C30H40O4/c1-3-5-6-7-8-10-24-13-21-28(22-14-24)34-30(32)26-17-15-25(16-18-26)29(31)33-27-19-11-23(9-4-2)12-20-27/h11-14,19-22,25-26H,3-10,15-18H2,1-2H3
InChIKeyKELYZGCFDUOPTL-UHFFFAOYSA-N
MW464.65 g/mol
LogP7.47
Rot. Bonds12

About 4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate

4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate (PubChem CID 21028985) has the molecular formula C30H40O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is 4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
PubChem CID21028985
Molecular FormulaC30H40O4
Molecular Weight464.65 g/mol
Exact Mass464.29
IUPAC Name4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
SMILESCCCCCCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCC)cc3)CC2)cc1
InChIInChI=1S/C30H40O4/c1-3-5-6-7-8-10-24-13-21-28(22-14-24)34-30(32)26-17-15-25(16-18-26)29(31)33-27-19-11-23(9-4-2)12-20-27/h11-14,19-22,25-26H,3-10,15-18H2,1-2H3
InChIKeyKELYZGCFDUOPTL-UHFFFAOYSA-N
XLogP7.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 173376127
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
CID 159386596
CID 159386596
trans-bis(4-pentylphenyl) (1S,3S)-cyclohexane-1,3-dicarboxylate
CID 7154916
1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59386500
bis[4-(6-methoxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 142377352
[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
CID 21057511
[4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate
CID 21053167
(4-butylphenyl) 6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57082705
(4-hexylphenyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate
CID 54448925
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate
CID 70404465
(4-decylphenyl) acetate
CID 57064765

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate (CID 21028985) is 4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate is CCCCCCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCC)cc3)CC2)cc1.
What is the InChIKey of 4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate?
The InChIKey is KELYZGCFDUOPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O4/c1-3-5-6-7-8-10-24-13-21-28(22-14-24)34-30(32)26-17-15-25(16-18-26)29(31)33-27-19-11-23(9-4-2)12-20-27/h11-14,19-22,25-26H,3-10,15-18H2,1-2H3.
What are the key properties of 4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate?
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 464.65 g/mol, XLogP of 7.47, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 21028985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).