1-pentoxyethanol

C7H16O2 — CID 19598527

IUPAC1-pentoxyethanol
SMILESCCCCCOC(C)O
InChIInChI=1S/C7H16O2/c1-3-4-5-6-9-7(2)8/h7-8H,3-6H2,1-2H3
InChIKeyQACWCDDNEROCPA-UHFFFAOYSA-N
MW132.20 g/mol
LogP1.53
Rot. Bonds5

About 1-pentoxyethanol

1-pentoxyethanol (PubChem CID 19598527) has the molecular formula C7H16O2 and a molecular weight of 132.20 g/mol. Its IUPAC name is 1-pentoxyethanol.

Molecular Properties

Compound Name1-pentoxyethanol
PubChem CID19598527
Molecular FormulaC7H16O2
Molecular Weight132.20 g/mol
Exact Mass132.12
IUPAC Name1-pentoxyethanol
SMILESCCCCCOC(C)O
InChIInChI=1S/C7H16O2/c1-3-4-5-6-9-7(2)8/h7-8H,3-6H2,1-2H3
InChIKeyQACWCDDNEROCPA-UHFFFAOYSA-N
XLogP1.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.20
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-heptacontoxyethanol
CID 169098461
1-(1-hexoxyethoxy)ethanol
CID 22559456
1-butoxyethanol;1-butoxypropan-1-ol
CID 161420365
icosoxymethanediol
CID 175975847
(2R,3R)-3-octoxybutan-2-ol
CID 54496266
4-chloro-4-pentoxybutan-2-ol
CID 88677691
1-(4-iodobutoxy)ethanol
CID 174760093
magnesium;hydride;1-propoxyethanol
CID 174529104
1-(17-methyloctadecoxy)ethanol
CID 87458732
1-undecoxypropan-1-ol
CID 139971923
1-heptoxypropan-1-ol
CID 19598529
1-amino-1-octoxypropan-2-ol
CID 174604466

Frequently Asked Questions

What is the IUPAC name of 1-pentoxyethanol?
The IUPAC name of 1-pentoxyethanol (CID 19598527) is 1-pentoxyethanol.
What is the SMILES notation for 1-pentoxyethanol?
The canonical SMILES for 1-pentoxyethanol is CCCCCOC(C)O.
What is the InChIKey of 1-pentoxyethanol?
The InChIKey is QACWCDDNEROCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2/c1-3-4-5-6-9-7(2)8/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-pentoxyethanol?
1-pentoxyethanol has a molecular weight of 132.20 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentoxyethanol is sourced from PubChem (CID 19598527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).