CID 87270455

C9H17BO2 — CID 87270455

IUPAC—
SMILES[B]OC(C)(C)C(C)(C)OCC=C
InChIInChI=1S/C9H17BO2/c1-6-7-11-8(2,3)9(4,5)12-10/h6H,1,7H2,2-5H3
InChIKeySCNWELQPSHNUFW-UHFFFAOYSA-N
MW168.04 g/mol
LogP1.85
Rot. Bonds5

About CID 87270455

CID 87270455 (PubChem CID 87270455) has the molecular formula C9H17BO2 and a molecular weight of 168.04 g/mol.

Molecular Properties

Compound NameCID 87270455
PubChem CID87270455
Molecular FormulaC9H17BO2
Molecular Weight168.04 g/mol
Exact Mass168.13
IUPAC Name—
SMILES[B]OC(C)(C)C(C)(C)OCC=C
InChIInChI=1S/C9H17BO2/c1-6-7-11-8(2,3)9(4,5)12-10/h6H,1,7H2,2-5H3
InChIKeySCNWELQPSHNUFW-UHFFFAOYSA-N
XLogP1.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.04
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,4-trimethyl-4-prop-2-enoxypentane
CID 118027020
CID 18764222
CID 18764222
3,3-bis(prop-2-enoxy)penta-1,4-diene
CID 11769137
diethyl-methyl-(2-methyl-2-prop-2-enoxypropyl)azanium
CID 145267662
2-methyl-2-prop-2-enoxyhex-5-en-3-amine
CID 87299855
N,2-dimethyl-2-prop-2-enoxypropanamide
CID 130010930
2-methyl-2-prop-2-enylperoxypropane
CID 13462609
2-ethyl-2-prop-2-enoxypropane-1,3-diol
CID 11457842
(3S,5R)-2,3,5,6-tetramethyl-3-prop-2-enoxyheptane
CID 59926274
5-methyl-5-prop-2-enoxyhept-1-en-6-yne
CID 14264720
CID 174459765
CID 174459765
3-methoxy-2-methyl-2-prop-2-enoxypropanoic acid
CID 114997203

Frequently Asked Questions

What is the IUPAC name of CID 87270455?
The IUPAC name of CID 87270455 (CID 87270455) is not available.
What is the SMILES notation for CID 87270455?
The canonical SMILES for CID 87270455 is [B]OC(C)(C)C(C)(C)OCC=C.
What is the InChIKey of CID 87270455?
The InChIKey is SCNWELQPSHNUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BO2/c1-6-7-11-8(2,3)9(4,5)12-10/h6H,1,7H2,2-5H3.
What are the key properties of CID 87270455?
CID 87270455 has a molecular weight of 168.04 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87270455 is sourced from PubChem (CID 87270455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).