CID 172594905

C28H43InO — CID 172594905

IUPAC—
SMILESCC(C)=CCC/C(C)=C/CCC(C)CCCC1(C)CCc2c(C)c([In])cc(C)c2O1
InChIInChI=1S/C28H43O.In/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-19-28(7)20-18-26-24(5)16-17-25(6)27(26)29-28;/h11,13,17,23H,8-10,12,14-15,18-20H2,1-7H3;/b22-13+;
InChIKeyNWETUHLYAWTJNT-PNAHYYPNSA-N
MW510.47 g/mol
LogP7.46
Rot. Bonds10

About CID 172594905

CID 172594905 (PubChem CID 172594905) has the molecular formula C28H43InO and a molecular weight of 510.47 g/mol.

Molecular Properties

Compound NameCID 172594905
PubChem CID172594905
Molecular FormulaC28H43InO
Molecular Weight510.47 g/mol
Exact Mass510.24
IUPAC Name—
SMILESCC(C)=CCC/C(C)=C/CCC(C)CCCC1(C)CCc2c(C)c([In])cc(C)c2O1
InChIInChI=1S/C28H43O.In/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-19-28(7)20-18-26-24(5)16-17-25(6)27(26)29-28;/h11,13,17,23H,8-10,12,14-15,18-20H2,1-7H3;/b22-13+;
InChIKeyNWETUHLYAWTJNT-PNAHYYPNSA-N
XLogP7.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.47
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 172594905 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2,5,8-trimethyl-2-[(3Z,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
CID 93481605
(2R)-2,5,8-trimethyl-2-[(3E,7Z)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
CID 102242636
(2R)-6-methoxy-2,5,8-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromene
CID 162914665
(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene
CID 144558587
(2R)-2,7,8-trimethyl-2-[(8S)-4,8,12-trimethyltrideca-3,11-dienyl]-3,4-dihydrochromen-6-ol
CID 123377482
3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one;3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one
CID 158491456
5-(hydroxymethyl)-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol
CID 78115557
(2S)-2,5,6-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol
CID 163193306
2,6,8-trimethyl-2-[(3E,8E)-4,9,13-trimethyltetradeca-3,8,12-trienyl]-3,4-dihydrochromene
CID 176937160
(2S)-2,5,7-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol
CID 162977943
CID 175265599
CID 175265599
5-(hydroxymethyl)-2,7,8-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol
CID 78115556

Frequently Asked Questions

What is the IUPAC name of CID 172594905?
The IUPAC name of CID 172594905 (CID 172594905) is not available.
What is the SMILES notation for CID 172594905?
The canonical SMILES for CID 172594905 is CC(C)=CCC/C(C)=C/CCC(C)CCCC1(C)CCc2c(C)c([In])cc(C)c2O1.
What is the InChIKey of CID 172594905?
The InChIKey is NWETUHLYAWTJNT-PNAHYYPNSA-N. The full InChI is InChI=1S/C28H43O.In/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-19-28(7)20-18-26-24(5)16-17-25(6)27(26)29-28;/h11,13,17,23H,8-10,12,14-15,18-20H2,1-7H3;/b22-13+;.
What are the key properties of CID 172594905?
CID 172594905 has a molecular weight of 510.47 g/mol, XLogP of 7.46, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172594905 is sourced from PubChem (CID 172594905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).