CID 90770996

C20H29O- — CID 90770996

IUPAC—
SMILES[CH2-]c1c(C2CCCCC2)cc(OC)cc1C1CCCCC1
InChIInChI=1S/C20H29O/c1-15-19(16-9-5-3-6-10-16)13-18(21-2)14-20(15)17-11-7-4-8-12-17/h13-14,16-17H,1,3-12H2,2H3/q-1
InChIKeyQCVOGGYRYHJXOT-UHFFFAOYSA-N
MW285.45 g/mol
LogP5.97
Rot. Bonds3

About CID 90770996

CID 90770996 (PubChem CID 90770996) has the molecular formula C20H29O- and a molecular weight of 285.45 g/mol.

Molecular Properties

Compound NameCID 90770996
PubChem CID90770996
Molecular FormulaC20H29O-
Molecular Weight285.45 g/mol
Exact Mass285.22
IUPAC Name—
SMILES[CH2-]c1c(C2CCCCC2)cc(OC)cc1C1CCCCC1
InChIInChI=1S/C20H29O/c1-15-19(16-9-5-3-6-10-16)13-18(21-2)14-20(15)17-11-7-4-8-12-17/h13-14,16-17H,1,3-12H2,2H3/q-1
InChIKeyQCVOGGYRYHJXOT-UHFFFAOYSA-N
XLogP5.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.45
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 90770996?
The IUPAC name of CID 90770996 (CID 90770996) is not available.
What is the SMILES notation for CID 90770996?
The canonical SMILES for CID 90770996 is [CH2-]c1c(C2CCCCC2)cc(OC)cc1C1CCCCC1.
What is the InChIKey of CID 90770996?
The InChIKey is QCVOGGYRYHJXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29O/c1-15-19(16-9-5-3-6-10-16)13-18(21-2)14-20(15)17-11-7-4-8-12-17/h13-14,16-17H,1,3-12H2,2H3/q-1.
What are the key properties of CID 90770996?
CID 90770996 has a molecular weight of 285.45 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90770996 is sourced from PubChem (CID 90770996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).