CID 59502130

C36H62O4 — CID 59502130

IUPAC—
SMILESCCCCCC1C=CC2C(C=CC3(CCCCCCC3COO)C23CCCCCCC3COO)C1CCCCC
InChIInChI=1S/C36H62O4/c1-3-5-11-17-29-21-22-34-33(32(29)20-12-6-4-2)23-26-35(24-15-9-7-13-18-30(35)27-39-37)36(34)25-16-10-8-14-19-31(36)28-40-38/h21-23,26,29-34,37-38H,3-20,24-25,27-28H2,1-2H3
InChIKeyONFQRLUOLJRUSC-UHFFFAOYSA-N
MW558.89 g/mol
LogP10.64
Rot. Bonds12

About CID 59502130

CID 59502130 (PubChem CID 59502130) has the molecular formula C36H62O4 and a molecular weight of 558.89 g/mol.

Molecular Properties

Compound NameCID 59502130
PubChem CID59502130
Molecular FormulaC36H62O4
Molecular Weight558.89 g/mol
Exact Mass558.46
IUPAC Name—
SMILESCCCCCC1C=CC2C(C=CC3(CCCCCCC3COO)C23CCCCCCC3COO)C1CCCCC
InChIInChI=1S/C36H62O4/c1-3-5-11-17-29-21-22-34-33(32(29)20-12-6-4-2)23-26-35(24-15-9-7-13-18-30(35)27-39-37)36(34)25-16-10-8-14-19-31(36)28-40-38/h21-23,26,29-34,37-38H,3-20,24-25,27-28H2,1-2H3
InChIKeyONFQRLUOLJRUSC-UHFFFAOYSA-N
XLogP10.64
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.89
LogP ≤ 510.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3,4-dihexyl-5-[(E)-10-methoxydec-1-enyl]-13-(methoxymethyl)spiro[5.7]tridec-1-ene
CID 23404577
1,1-dimethoxy-2-octylcyclododecane
CID 134883102
2-heptyl-1,1-dimethylcycloundecane
CID 174977900
2-[[(6S)-3,4-dihexyl-5-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium
CID 58763467
2-[[(6R)-3,4-dihexyl-5-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium
CID 58763452
[(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane
CID 159758852
3,4,5,6-tetrabutylcyclohexene
CID 21497713
4-octylspiro[4.5]decane
CID 139968258
1,2-dihexylcyclohexane-1-carboxylic acid
CID 18962215
cyclohexanecarbaldehyde;formaldehyde;hexane;hydroperoxymethane;octane
CID 142384016
1-cyclopropyl-2-pentylcyclopentan-1-ol
CID 118117047
tetradecylcycloundecane
CID 169026040

Frequently Asked Questions

What is the IUPAC name of CID 59502130?
The IUPAC name of CID 59502130 (CID 59502130) is not available.
What is the SMILES notation for CID 59502130?
The canonical SMILES for CID 59502130 is CCCCCC1C=CC2C(C=CC3(CCCCCCC3COO)C23CCCCCCC3COO)C1CCCCC.
What is the InChIKey of CID 59502130?
The InChIKey is ONFQRLUOLJRUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62O4/c1-3-5-11-17-29-21-22-34-33(32(29)20-12-6-4-2)23-26-35(24-15-9-7-13-18-30(35)27-39-37)36(34)25-16-10-8-14-19-31(36)28-40-38/h21-23,26,29-34,37-38H,3-20,24-25,27-28H2,1-2H3.
What are the key properties of CID 59502130?
CID 59502130 has a molecular weight of 558.89 g/mol, XLogP of 10.64, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59502130 is sourced from PubChem (CID 59502130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).