4-[2,2-bis(chloromethyl)-4-methylpentyl]oxane

C13H24Cl2O — CID 79447305

IUPAC4-[2,2-bis(chloromethyl)-4-methylpentyl]oxane
SMILESCC(C)CC(CCl)(CCl)CC1CCOCC1
InChIInChI=1S/C13H24Cl2O/c1-11(2)7-13(9-14,10-15)8-12-3-5-16-6-4-12/h11-12H,3-10H2,1-2H3
InChIKeyIEZGZPBMCQSQNS-UHFFFAOYSA-N
MW267.24 g/mol
LogP4.31
Rot. Bonds6

About 4-[2,2-bis(chloromethyl)-4-methylpentyl]oxane

4-[2,2-bis(chloromethyl)-4-methylpentyl]oxane (PubChem CID 79447305) has the molecular formula C13H24Cl2O and a molecular weight of 267.24 g/mol. Its IUPAC name is 4-[2,2-bis(chloromethyl)-4-methylpentyl]oxane.

Molecular Properties

Compound Name4-[2,2-bis(chloromethyl)-4-methylpentyl]oxane
PubChem CID79447305
Molecular FormulaC13H24Cl2O
Molecular Weight267.24 g/mol
Exact Mass266.12
IUPAC Name4-[2,2-bis(chloromethyl)-4-methylpentyl]oxane
SMILESCC(C)CC(CCl)(CCl)CC1CCOCC1
InChIInChI=1S/C13H24Cl2O/c1-11(2)7-13(9-14,10-15)8-12-3-5-16-6-4-12/h11-12H,3-10H2,1-2H3
InChIKeyIEZGZPBMCQSQNS-UHFFFAOYSA-N
XLogP4.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2,2-bis(chloromethyl)-3-methylbutyl]oxane
CID 79447508
2-methylpropylcyclobutane;4-(2-methylpropyl)oxane
CID 157070530
4-(4-chloro-3-methylbutyl)oxane
CID 64664613
[2,2-bis(methoxymethyl)-4-methylpentyl]cyclobutane
CID 141250115
2-ethyl-2-(oxan-4-ylmethyl)propane-1,3-diol
CID 79450037
4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]oxane
CID 79453569
2-methyl-2-(oxan-4-ylmethyl)butan-1-ol
CID 66058541
2-methyl-N-(2-methylpropyl)-2-(oxan-4-ylmethyl)butan-1-amine
CID 55107237
(2S)-4-(oxan-4-yl)butan-2-ol
CID 94422373
(2R)-4-(oxan-4-yl)butan-2-ol
CID 94422374
1-chloro-N-methyl-N-(oxan-4-ylmethyl)propan-2-amine
CID 104555183
(2R)-N-chloro-1-(oxan-4-yl)propan-2-amine
CID 90382614

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-bis(chloromethyl)-4-methylpentyl]oxane?
The IUPAC name of 4-[2,2-bis(chloromethyl)-4-methylpentyl]oxane (CID 79447305) is 4-[2,2-bis(chloromethyl)-4-methylpentyl]oxane.
What is the SMILES notation for 4-[2,2-bis(chloromethyl)-4-methylpentyl]oxane?
The canonical SMILES for 4-[2,2-bis(chloromethyl)-4-methylpentyl]oxane is CC(C)CC(CCl)(CCl)CC1CCOCC1.
What is the InChIKey of 4-[2,2-bis(chloromethyl)-4-methylpentyl]oxane?
The InChIKey is IEZGZPBMCQSQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24Cl2O/c1-11(2)7-13(9-14,10-15)8-12-3-5-16-6-4-12/h11-12H,3-10H2,1-2H3.
What are the key properties of 4-[2,2-bis(chloromethyl)-4-methylpentyl]oxane?
4-[2,2-bis(chloromethyl)-4-methylpentyl]oxane has a molecular weight of 267.24 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis(chloromethyl)-4-methylpentyl]oxane is sourced from PubChem (CID 79447305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).