CID 159386596

C34H50BO4 — CID 159386596

IUPAC—
SMILESCCCCCCCc1ccc(OCOC2CCC(C(=O)Oc3ccc(CCCCCCC)cc3)CC2)cc1.[B]
InChIInChI=1S/C34H50O4.B/c1-3-5-7-9-11-13-28-15-21-31(22-16-28)36-27-37-32-25-19-30(20-26-32)34(35)38-33-23-17-29(18-24-33)14-12-10-8-6-4-2;/h15-18,21-24,30,32H,3-14,19-20,25-27H2,1-2H3;
InChIKeyKQUNJSYHRGFXNL-UHFFFAOYSA-N
MW533.58 g/mol
LogP8.85
Rot. Bonds18

About CID 159386596

CID 159386596 (PubChem CID 159386596) has the molecular formula C34H50BO4 and a molecular weight of 533.58 g/mol.

Molecular Properties

Compound NameCID 159386596
PubChem CID159386596
Molecular FormulaC34H50BO4
Molecular Weight533.58 g/mol
Exact Mass533.38
IUPAC Name—
SMILESCCCCCCCc1ccc(OCOC2CCC(C(=O)Oc3ccc(CCCCCCC)cc3)CC2)cc1.[B]
InChIInChI=1S/C34H50O4.B/c1-3-5-7-9-11-13-28-15-21-31(22-16-28)36-27-37-32-25-19-30(20-26-32)34(35)38-33-23-17-29(18-24-33)14-12-10-8-6-4-2;/h15-18,21-24,30,32H,3-14,19-20,25-27H2,1-2H3;
InChIKeyKQUNJSYHRGFXNL-UHFFFAOYSA-N
XLogP8.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
trans-bis(4-pentylphenyl) (1S,3S)-cyclohexane-1,3-dicarboxylate
CID 7154916
[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
CID 21057511
(4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 173376127
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
bis(4-ethoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis[4-(2-hydroxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;bis(4-methoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-octylphenyl) cyclohexane-1,4-dicarboxylate
CID 158933803
(4-butylphenyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate
CID 18658290
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
[4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate
CID 21053167
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
[4-(4-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
CID 118528796

Frequently Asked Questions

What is the IUPAC name of CID 159386596?
The IUPAC name of CID 159386596 (CID 159386596) is not available.
What is the SMILES notation for CID 159386596?
The canonical SMILES for CID 159386596 is CCCCCCCc1ccc(OCOC2CCC(C(=O)Oc3ccc(CCCCCCC)cc3)CC2)cc1.[B].
What is the InChIKey of CID 159386596?
The InChIKey is KQUNJSYHRGFXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O4.B/c1-3-5-7-9-11-13-28-15-21-31(22-16-28)36-27-37-32-25-19-30(20-26-32)34(35)38-33-23-17-29(18-24-33)14-12-10-8-6-4-2;/h15-18,21-24,30,32H,3-14,19-20,25-27H2,1-2H3;.
What are the key properties of CID 159386596?
CID 159386596 has a molecular weight of 533.58 g/mol, XLogP of 8.85, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159386596 is sourced from PubChem (CID 159386596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).