CID 59762681

C45H42 — CID 59762681

IUPAC—
SMILESC1CC2C1C1C2C2C1C1C2C2C1C1C2C2C1C1C3C2C2C4C5C6C7C8C9C%10CCC%11C%10C9%10C%11C9C%11C%12C%13C%14C1C32C%144C%135C%126C%117C98%10
InChIInChI=1S/C45H42/c1-2-6-5(1)9-10(6)12-11(9)13-14(12)16-15(13)17-18(16)20-19(17)21-26-22(20)28-32-36-38-34-30-25-8-4-3-7-23(8)39(25)24(7)29-33-37-35-31-27(21)40(26,28)42(31,32)44(35,36)45(37,38)43(33,34)41(29,30)39/h5-38H,1-4H2
InChIKeyDKSIYLRTZLBNTR-UHFFFAOYSA-N
MW582.83 g/mol
LogP5.74
Rot. Bonds

About CID 59762681

CID 59762681 (PubChem CID 59762681) has the molecular formula C45H42 and a molecular weight of 582.83 g/mol.

Molecular Properties

Compound NameCID 59762681
PubChem CID59762681
Molecular FormulaC45H42
Molecular Weight582.83 g/mol
Exact Mass582.33
IUPAC Name—
SMILESC1CC2C1C1C2C2C1C1C2C2C1C1C2C2C1C1C3C2C2C4C5C6C7C8C9C%10CCC%11C%10C9%10C%11C9C%11C%12C%13C%14C1C32C%144C%135C%126C%117C98%10
InChIInChI=1S/C45H42/c1-2-6-5(1)9-10(6)12-11(9)13-14(12)16-15(13)17-18(16)20-19(17)21-26-22(20)28-32-36-38-34-30-25-8-4-3-7-23(8)39(25)24(7)29-33-37-35-31-27(21)40(26,28)42(31,32)44(35,36)45(37,38)43(33,34)41(29,30)39/h5-38H,1-4H2
InChIKeyDKSIYLRTZLBNTR-UHFFFAOYSA-N
XLogP5.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.83
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59762681?
The IUPAC name of CID 59762681 (CID 59762681) is not available.
What is the SMILES notation for CID 59762681?
The canonical SMILES for CID 59762681 is C1CC2C1C1C2C2C1C1C2C2C1C1C2C2C1C1C3C2C2C4C5C6C7C8C9C%10CCC%11C%10C9%10C%11C9C%11C%12C%13C%14C1C32C%144C%135C%126C%117C98%10.
What is the InChIKey of CID 59762681?
The InChIKey is DKSIYLRTZLBNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42/c1-2-6-5(1)9-10(6)12-11(9)13-14(12)16-15(13)17-18(16)20-19(17)21-26-22(20)28-32-36-38-34-30-25-8-4-3-7-23(8)39(25)24(7)29-33-37-35-31-27(21)40(26,28)42(31,32)44(35,36)45(37,38)43(33,34)41(29,30)39/h5-38H,1-4H2.
What are the key properties of CID 59762681?
CID 59762681 has a molecular weight of 582.83 g/mol, XLogP of 5.74, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59762681 is sourced from PubChem (CID 59762681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).