(3-octyloxan-3-yl)methanol

C14H28O2 — CID 66058603

IUPAC(3-octyloxan-3-yl)methanol
SMILESCCCCCCCCC1(CO)CCCOC1
InChIInChI=1S/C14H28O2/c1-2-3-4-5-6-7-9-14(12-15)10-8-11-16-13-14/h15H,2-13H2,1H3
InChIKeyQMKGCXCKROZRDS-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.53
Rot. Bonds8

About (3-octyloxan-3-yl)methanol

(3-octyloxan-3-yl)methanol (PubChem CID 66058603) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is (3-octyloxan-3-yl)methanol.

Molecular Properties

Compound Name(3-octyloxan-3-yl)methanol
PubChem CID66058603
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name(3-octyloxan-3-yl)methanol
SMILESCCCCCCCCC1(CO)CCCOC1
InChIInChI=1S/C14H28O2/c1-2-3-4-5-6-7-9-14(12-15)10-8-11-16-13-14/h15H,2-13H2,1H3
InChIKeyQMKGCXCKROZRDS-UHFFFAOYSA-N
XLogP3.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-dipentyloxane
CID 174267507
3-(bromomethyl)-3-hexyloxane
CID 66041468
(4-octyloxan-4-yl)methanol
CID 66024090
[3-(3-ethylsulfonylpropyl)oxan-3-yl]methanol
CID 66059232
[3-(3-methoxypropyl)oxan-3-yl]methanol
CID 66059448
(1-hexylcyclohexyl)methanol
CID 66024993
3-(bromomethyl)-3-nonyloxolane
CID 66050745
3-octyloxan-3-ol
CID 65148950
[3-[[butyl(ethyl)amino]methyl]oxan-3-yl]methanol
CID 63746410
3-pentyloxan-3-ol
CID 65148784
N-[(3-decyloxolan-3-yl)methyl]ethanamine
CID 63502132
(1-butylcyclobutyl)methanol
CID 12786214

Frequently Asked Questions

What is the IUPAC name of (3-octyloxan-3-yl)methanol?
The IUPAC name of (3-octyloxan-3-yl)methanol (CID 66058603) is (3-octyloxan-3-yl)methanol.
What is the SMILES notation for (3-octyloxan-3-yl)methanol?
The canonical SMILES for (3-octyloxan-3-yl)methanol is CCCCCCCCC1(CO)CCCOC1.
What is the InChIKey of (3-octyloxan-3-yl)methanol?
The InChIKey is QMKGCXCKROZRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-2-3-4-5-6-7-9-14(12-15)10-8-11-16-13-14/h15H,2-13H2,1H3.
What are the key properties of (3-octyloxan-3-yl)methanol?
(3-octyloxan-3-yl)methanol has a molecular weight of 228.38 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-octyloxan-3-yl)methanol is sourced from PubChem (CID 66058603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).