1,2-dichloro-5-methoxypentane

C6H12Cl2O — CID 119097663

IUPAC1,2-dichloro-5-methoxypentane
SMILESCOCCCC(Cl)CCl
InChIInChI=1S/C6H12Cl2O/c1-9-4-2-3-6(8)5-7/h6H,2-5H2,1H3
InChIKeyXMAUNMLLTYPBRV-UHFFFAOYSA-N
MW171.07 g/mol
LogP2.26
Rot. Bonds5

About 1,2-dichloro-5-methoxypentane

1,2-dichloro-5-methoxypentane (PubChem CID 119097663) has the molecular formula C6H12Cl2O and a molecular weight of 171.07 g/mol. Its IUPAC name is 1,2-dichloro-5-methoxypentane.

Molecular Properties

Compound Name1,2-dichloro-5-methoxypentane
PubChem CID119097663
Molecular FormulaC6H12Cl2O
Molecular Weight171.07 g/mol
Exact Mass170.03
IUPAC Name1,2-dichloro-5-methoxypentane
SMILESCOCCCC(Cl)CCl
InChIInChI=1S/C6H12Cl2O/c1-9-4-2-3-6(8)5-7/h6H,2-5H2,1H3
InChIKeyXMAUNMLLTYPBRV-UHFFFAOYSA-N
XLogP2.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.07
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R,8S)-1,2,8,9-tetrachlorononane
CID 98103574
(3S)-3-chloro-1-methoxyheptane
CID 129365628
(2S)-1,2-dichlorododecane
CID 98052710
2-chloro-1-methoxyhexane
CID 13146998
1,2-dichloro-4-propoxybutane
CID 57016646
(2S)-5-methoxypentan-2-amine
CID 93315322
3-(2-chloroethyl)-6-methoxyhexan-2-one
CID 103344104
3-chloro-4-methoxy-N-(3-methoxypropyl)butan-1-amine
CID 106242334
1-(2-chloro-5-methoxypentyl)-4-(trifluoromethyl)benzene
CID 114198195
1-amino-4-methoxybutan-1-ol
CID 57141832
9,10-dichlorodecan-1-ol
CID 172717979
N-(2-chloroethyl)-N-(3-methoxypropyl)pentan-3-amine
CID 63387675

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-5-methoxypentane?
The IUPAC name of 1,2-dichloro-5-methoxypentane (CID 119097663) is 1,2-dichloro-5-methoxypentane.
What is the SMILES notation for 1,2-dichloro-5-methoxypentane?
The canonical SMILES for 1,2-dichloro-5-methoxypentane is COCCCC(Cl)CCl.
What is the InChIKey of 1,2-dichloro-5-methoxypentane?
The InChIKey is XMAUNMLLTYPBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Cl2O/c1-9-4-2-3-6(8)5-7/h6H,2-5H2,1H3.
What are the key properties of 1,2-dichloro-5-methoxypentane?
1,2-dichloro-5-methoxypentane has a molecular weight of 171.07 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-5-methoxypentane is sourced from PubChem (CID 119097663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).