3-chloro-1-pentoxypropan-1-ol

C8H17ClO2 — CID 174943404

IUPAC3-chloro-1-pentoxypropan-1-ol
SMILESCCCCCOC(O)CCCl
InChIInChI=1S/C8H17ClO2/c1-2-3-4-7-11-8(10)5-6-9/h8,10H,2-7H2,1H3
InChIKeyYELRZDGRLYNMMI-UHFFFAOYSA-N
MW180.67 g/mol
LogP2.14
Rot. Bonds7

About 3-chloro-1-pentoxypropan-1-ol

3-chloro-1-pentoxypropan-1-ol (PubChem CID 174943404) has the molecular formula C8H17ClO2 and a molecular weight of 180.67 g/mol. Its IUPAC name is 3-chloro-1-pentoxypropan-1-ol.

Molecular Properties

Compound Name3-chloro-1-pentoxypropan-1-ol
PubChem CID174943404
Molecular FormulaC8H17ClO2
Molecular Weight180.67 g/mol
Exact Mass180.09
IUPAC Name3-chloro-1-pentoxypropan-1-ol
SMILESCCCCCOC(O)CCCl
InChIInChI=1S/C8H17ClO2/c1-2-3-4-7-11-8(10)5-6-9/h8,10H,2-7H2,1H3
InChIKeyYELRZDGRLYNMMI-UHFFFAOYSA-N
XLogP2.14
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.67
LogP ≤ 52.14
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-undecoxybutan-1-ol
CID 139971924
1-(4-hexoxybutoxy)butan-1-ol
CID 141002472
1-icosoxybutane-1,4-diol
CID 175387447
1-dodecoxy-3-sulfanylpropan-1-ol
CID 170259722
3-amino-1-pentoxypropan-1-ol;pentan-1-amine
CID 88847262
1-undecoxypropan-1-ol
CID 139971923
1-heptoxypropan-1-ol
CID 19598529
1-pentoxyethanol
CID 19598527
1-heptacontoxyethanol
CID 169098461
1-(2-heptadecoxyethoxy)hexadecan-1-ol
CID 164522855
1-(4-hydroxypentoxy)pentane-1,4-diol
CID 175142118
icosoxymethanediol
CID 175975847

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-pentoxypropan-1-ol?
The IUPAC name of 3-chloro-1-pentoxypropan-1-ol (CID 174943404) is 3-chloro-1-pentoxypropan-1-ol.
What is the SMILES notation for 3-chloro-1-pentoxypropan-1-ol?
The canonical SMILES for 3-chloro-1-pentoxypropan-1-ol is CCCCCOC(O)CCCl.
What is the InChIKey of 3-chloro-1-pentoxypropan-1-ol?
The InChIKey is YELRZDGRLYNMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClO2/c1-2-3-4-7-11-8(10)5-6-9/h8,10H,2-7H2,1H3.
What are the key properties of 3-chloro-1-pentoxypropan-1-ol?
3-chloro-1-pentoxypropan-1-ol has a molecular weight of 180.67 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-pentoxypropan-1-ol is sourced from PubChem (CID 174943404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).