CID 57451037

C11H15O — CID 57451037

IUPAC—
SMILES[CH2]c1ccc(OCCCC)cc1
InChIInChI=1S/C11H15O/c1-3-4-9-12-11-7-5-10(2)6-8-11/h5-8H,2-4,9H2,1H3
InChIKeyPXXRWYBYFXAWRN-UHFFFAOYSA-N
MW163.24 g/mol
LogP3.05
Rot. Bonds4

About CID 57451037

CID 57451037 (PubChem CID 57451037) has the molecular formula C11H15O and a molecular weight of 163.24 g/mol.

Molecular Properties

Compound NameCID 57451037
PubChem CID57451037
Molecular FormulaC11H15O
Molecular Weight163.24 g/mol
Exact Mass163.11
IUPAC Name—
SMILES[CH2]c1ccc(OCCCC)cc1
InChIInChI=1S/C11H15O/c1-3-4-9-12-11-7-5-10(2)6-8-11/h5-8H,2-4,9H2,1H3
InChIKeyPXXRWYBYFXAWRN-UHFFFAOYSA-N
XLogP3.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 57452703
CID 57452703
1,4-dipentoxybenzene
CID 18314717
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-(4-hexoxyphenyl)benzenethiol
CID 70387562
4-(4-heptoxyphenyl)benzenethiol
CID 70387971
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1,3,5-tributoxybenzene
CID 15933337
1-methoxy-4-tetradecoxybenzene
CID 91712423
sodium;hydride;4-propoxybenzenethiol
CID 175496916
pentakis(4-[2-(4-hexoxyphenyl)ethyl]benzenethiol);pentahydrofluoride
CID 173376407

Frequently Asked Questions

What is the IUPAC name of CID 57451037?
The IUPAC name of CID 57451037 (CID 57451037) is not available.
What is the SMILES notation for CID 57451037?
The canonical SMILES for CID 57451037 is [CH2]c1ccc(OCCCC)cc1.
What is the InChIKey of CID 57451037?
The InChIKey is PXXRWYBYFXAWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15O/c1-3-4-9-12-11-7-5-10(2)6-8-11/h5-8H,2-4,9H2,1H3.
What are the key properties of CID 57451037?
CID 57451037 has a molecular weight of 163.24 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57451037 is sourced from PubChem (CID 57451037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).