4-chloro-4-pentoxybutan-2-ol

C9H19ClO2 — CID 88677691

IUPAC4-chloro-4-pentoxybutan-2-ol
SMILESCCCCCOC(Cl)CC(C)O
InChIInChI=1S/C9H19ClO2/c1-3-4-5-6-12-9(10)7-8(2)11/h8-9,11H,3-7H2,1-2H3
InChIKeyPSIKPKPSSFMJDZ-UHFFFAOYSA-N
MW194.70 g/mol
LogP2.53
Rot. Bonds7

About 4-chloro-4-pentoxybutan-2-ol

4-chloro-4-pentoxybutan-2-ol (PubChem CID 88677691) has the molecular formula C9H19ClO2 and a molecular weight of 194.70 g/mol. Its IUPAC name is 4-chloro-4-pentoxybutan-2-ol.

Molecular Properties

Compound Name4-chloro-4-pentoxybutan-2-ol
PubChem CID88677691
Molecular FormulaC9H19ClO2
Molecular Weight194.70 g/mol
Exact Mass194.11
IUPAC Name4-chloro-4-pentoxybutan-2-ol
SMILESCCCCCOC(Cl)CC(C)O
InChIInChI=1S/C9H19ClO2/c1-3-4-5-6-12-9(10)7-8(2)11/h8-9,11H,3-7H2,1-2H3
InChIKeyPSIKPKPSSFMJDZ-UHFFFAOYSA-N
XLogP2.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.70
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-pentoxyethanol
CID 19598527
1-heptacontoxyethanol
CID 169098461
1-(1-chloropropoxy)icosane
CID 139652082
1-(1-chloro-2-methylpropoxy)pentane
CID 23124473
icosoxymethanediol
CID 175975847
(2R,3R)-3-octoxybutan-2-ol
CID 54496266
1-(1-fluoroethoxy)tridecane
CID 175410550
1-(1-chloro-2-methylbutoxy)octane
CID 23124320
1-(1-hexoxyethoxy)ethanol
CID 22559456
4-(dimethylamino)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-ol
CID 87202784
1-undecoxypropan-1-ol
CID 139971923
1-heptoxypropan-1-ol
CID 19598529

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-pentoxybutan-2-ol?
The IUPAC name of 4-chloro-4-pentoxybutan-2-ol (CID 88677691) is 4-chloro-4-pentoxybutan-2-ol.
What is the SMILES notation for 4-chloro-4-pentoxybutan-2-ol?
The canonical SMILES for 4-chloro-4-pentoxybutan-2-ol is CCCCCOC(Cl)CC(C)O.
What is the InChIKey of 4-chloro-4-pentoxybutan-2-ol?
The InChIKey is PSIKPKPSSFMJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClO2/c1-3-4-5-6-12-9(10)7-8(2)11/h8-9,11H,3-7H2,1-2H3.
What are the key properties of 4-chloro-4-pentoxybutan-2-ol?
4-chloro-4-pentoxybutan-2-ol has a molecular weight of 194.70 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-pentoxybutan-2-ol is sourced from PubChem (CID 88677691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).