CID 91355583

C37H66 — CID 91355583

IUPAC—
SMILESCCCC1=C(C)C2(CC2C)C2(C)C(C)CC2(C)C(CC)(CCC)CCC(CCC)CCCC2(CC2)C1C
InChIInChI=1S/C37H66/c1-11-16-31-18-15-21-35(23-24-35)29(7)32(17-12-2)30(8)37(26-28(37)6)34(10)27(5)25-33(34,9)36(14-4,20-13-3)22-19-31/h27-29,31H,11-26H2,1-10H3
InChIKeyJCAJQWOREXQBOL-UHFFFAOYSA-N
MW510.94 g/mol
LogP12.17
Rot. Bonds7

About CID 91355583

CID 91355583 (PubChem CID 91355583) has the molecular formula C37H66 and a molecular weight of 510.94 g/mol.

Molecular Properties

Compound NameCID 91355583
PubChem CID91355583
Molecular FormulaC37H66
Molecular Weight510.94 g/mol
Exact Mass510.52
IUPAC Name—
SMILESCCCC1=C(C)C2(CC2C)C2(C)C(C)CC2(C)C(CC)(CCC)CCC(CCC)CCCC2(CC2)C1C
InChIInChI=1S/C37H66/c1-11-16-31-18-15-21-35(23-24-35)29(7)32(17-12-2)30(8)37(26-28(37)6)34(10)27(5)25-33(34,9)36(14-4,20-13-3)22-19-31/h27-29,31H,11-26H2,1-10H3
InChIKeyJCAJQWOREXQBOL-UHFFFAOYSA-N
XLogP12.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.94
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 91355583?
The IUPAC name of CID 91355583 (CID 91355583) is not available.
What is the SMILES notation for CID 91355583?
The canonical SMILES for CID 91355583 is CCCC1=C(C)C2(CC2C)C2(C)C(C)CC2(C)C(CC)(CCC)CCC(CCC)CCCC2(CC2)C1C.
What is the InChIKey of CID 91355583?
The InChIKey is JCAJQWOREXQBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H66/c1-11-16-31-18-15-21-35(23-24-35)29(7)32(17-12-2)30(8)37(26-28(37)6)34(10)27(5)25-33(34,9)36(14-4,20-13-3)22-19-31/h27-29,31H,11-26H2,1-10H3.
What are the key properties of CID 91355583?
CID 91355583 has a molecular weight of 510.94 g/mol, XLogP of 12.17, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91355583 is sourced from PubChem (CID 91355583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).