1-(3-heptoxyoxolan-2-yl)ethanol;methane;propane-2,2-diol

C17H38O5 — CID 142954615

IUPAC1-(3-heptoxyoxolan-2-yl)ethanol;methane;propane-2,2-diol
SMILESC.CC(C)(O)O.CCCCCCCOC1CCOC1C(C)O
InChIInChI=1S/C13H26O3.C3H8O2.CH4/c1-3-4-5-6-7-9-15-12-8-10-16-13(12)11(2)14;1-3(2,4)5;/h11-14H,3-10H2,1-2H3;4-5H,1-2H3;1H4
InChIKeyFMPSSDPPSIPCFQ-UHFFFAOYSA-N
MW322.49 g/mol
LogP2.85
Rot. Bonds8

About 1-(3-heptoxyoxolan-2-yl)ethanol;methane;propane-2,2-diol

1-(3-heptoxyoxolan-2-yl)ethanol;methane;propane-2,2-diol (PubChem CID 142954615) has the molecular formula C17H38O5 and a molecular weight of 322.49 g/mol. Its IUPAC name is 1-(3-heptoxyoxolan-2-yl)ethanol;methane;propane-2,2-diol.

Molecular Properties

Compound Name1-(3-heptoxyoxolan-2-yl)ethanol;methane;propane-2,2-diol
PubChem CID142954615
Molecular FormulaC17H38O5
Molecular Weight322.49 g/mol
Exact Mass322.27
IUPAC Name1-(3-heptoxyoxolan-2-yl)ethanol;methane;propane-2,2-diol
SMILESC.CC(C)(O)O.CCCCCCCOC1CCOC1C(C)O
InChIInChI=1S/C13H26O3.C3H8O2.CH4/c1-3-4-5-6-7-9-15-12-8-10-16-13(12)11(2)14;1-3(2,4)5;/h11-14H,3-10H2,1-2H3;4-5H,1-2H3;1H4
InChIKeyFMPSSDPPSIPCFQ-UHFFFAOYSA-N
XLogP2.85
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3-heptoxyoxolan-2-yl)ethanol;methane;propane-2,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2R)-3-decoxyoxolan-2-yl]ethanol
CID 145103843
2-[(2R)-3-hexoxyoxolan-2-yl]ethanol
CID 145103841
2-octacosoxyoxane
CID 11214102
3-hexadecoxy-2-methyloxane
CID 67870408
2-[(15S)-15-methylpentacosoxy]oxane
CID 71379039
(3R,4S,5R)-4-dodecoxy-3-[(1R)-1-hydroxyethyl]-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol
CID 173205948
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724
heptoxycyclopropane
CID 54099544
2-heptoxycyclohexan-1-ol
CID 18953012
2-methyl-1-octoxybutane-2,3-diol
CID 71329222
(5R)-7-octyl-1-[(2R)-oxan-2-yl]oxypentadecan-5-ol
CID 125494842
(2S,3R,4S,5S)-3-decoxy-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,4-diol
CID 70171890

Frequently Asked Questions

What is the IUPAC name of 1-(3-heptoxyoxolan-2-yl)ethanol;methane;propane-2,2-diol?
The IUPAC name of 1-(3-heptoxyoxolan-2-yl)ethanol;methane;propane-2,2-diol (CID 142954615) is 1-(3-heptoxyoxolan-2-yl)ethanol;methane;propane-2,2-diol.
What is the SMILES notation for 1-(3-heptoxyoxolan-2-yl)ethanol;methane;propane-2,2-diol?
The canonical SMILES for 1-(3-heptoxyoxolan-2-yl)ethanol;methane;propane-2,2-diol is C.CC(C)(O)O.CCCCCCCOC1CCOC1C(C)O.
What is the InChIKey of 1-(3-heptoxyoxolan-2-yl)ethanol;methane;propane-2,2-diol?
The InChIKey is FMPSSDPPSIPCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3.C3H8O2.CH4/c1-3-4-5-6-7-9-15-12-8-10-16-13(12)11(2)14;1-3(2,4)5;/h11-14H,3-10H2,1-2H3;4-5H,1-2H3;1H4.
What are the key properties of 1-(3-heptoxyoxolan-2-yl)ethanol;methane;propane-2,2-diol?
1-(3-heptoxyoxolan-2-yl)ethanol;methane;propane-2,2-diol has a molecular weight of 322.49 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-heptoxyoxolan-2-yl)ethanol;methane;propane-2,2-diol is sourced from PubChem (CID 142954615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).