1,1-diethoxyheptane;1,1-dimethoxyheptane;1,1-dimethoxyhexylbenzene;hexane

C40H80O6 — CID 175298511

IUPAC1,1-diethoxyheptane;1,1-dimethoxyheptane;1,1-dimethoxyhexylbenzene;hexane
SMILESCCCCCC.CCCCCC(OC)(OC)c1ccccc1.CCCCCCC(OC)OC.CCCCCCC(OCC)OCC
InChIInChI=1S/C14H22O2.C11H24O2.C9H20O2.C6H14/c1-4-5-9-12-14(15-2,16-3)13-10-7-6-8-11-13;1-4-7-8-9-10-11(12-5-2)13-6-3;1-4-5-6-7-8-9(10-2)11-3;1-3-5-6-4-2/h6-8,10-11H,4-5,9,12H2,1-3H3;11H,4-10H2,1-3H3;9H,4-8H2,1-3H3;3-6H2,1-2H3
InChIKeyHZADBLSZSRLIJQ-UHFFFAOYSA-N
MW657.07 g/mol
LogP12.23
Rot. Bonds26

About 1,1-diethoxyheptane;1,1-dimethoxyheptane;1,1-dimethoxyhexylbenzene;hexane

1,1-diethoxyheptane;1,1-dimethoxyheptane;1,1-dimethoxyhexylbenzene;hexane (PubChem CID 175298511) has the molecular formula C40H80O6 and a molecular weight of 657.07 g/mol. Its IUPAC name is 1,1-diethoxyheptane;1,1-dimethoxyheptane;1,1-dimethoxyhexylbenzene;hexane.

Molecular Properties

Compound Name1,1-diethoxyheptane;1,1-dimethoxyheptane;1,1-dimethoxyhexylbenzene;hexane
PubChem CID175298511
Molecular FormulaC40H80O6
Molecular Weight657.07 g/mol
Exact Mass656.60
IUPAC Name1,1-diethoxyheptane;1,1-dimethoxyheptane;1,1-dimethoxyhexylbenzene;hexane
SMILESCCCCCC.CCCCCC(OC)(OC)c1ccccc1.CCCCCCC(OC)OC.CCCCCCC(OCC)OCC
InChIInChI=1S/C14H22O2.C11H24O2.C9H20O2.C6H14/c1-4-5-9-12-14(15-2,16-3)13-10-7-6-8-11-13;1-4-7-8-9-10-11(12-5-2)13-6-3;1-4-5-6-7-8-9(10-2)11-3;1-3-5-6-4-2/h6-8,10-11H,4-5,9,12H2,1-3H3;11H,4-10H2,1-3H3;9H,4-8H2,1-3H3;3-6H2,1-2H3
InChIKeyHZADBLSZSRLIJQ-UHFFFAOYSA-N
XLogP12.23
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.07
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(1,1-dimethoxy-2-octyldodecyl)benzene
CID 150569123
1-methoxydecoxybenzene
CID 24977925
4-(1,1-dimethoxydecyl)aniline
CID 150019034
(1,1-dimethoxy-2-octylundecyl)benzene
CID 151680252
1,1-dimethoxytetradecane
CID 13265409
(1-methoxy-2-methyl-1-phenyldecyl)benzene
CID 158531120
9,9-dimethoxynonyl(trityl)phosphane;hydroiodide
CID 175602769
13,13-diethoxytridecyl(triphenyl)phosphanium
CID 156628251
(2-tert-butyl-1-methoxy-1-phenyldecyl)benzene
CID 151749731
3-ethoxy-1,1,1-triphenyltridecane-2,2-diol
CID 67840227
5,5-diethoxypentyl(triphenyl)phosphanium
CID 156628237
1-ethoxydecylbenzene
CID 71423896

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyheptane;1,1-dimethoxyheptane;1,1-dimethoxyhexylbenzene;hexane?
The IUPAC name of 1,1-diethoxyheptane;1,1-dimethoxyheptane;1,1-dimethoxyhexylbenzene;hexane (CID 175298511) is 1,1-diethoxyheptane;1,1-dimethoxyheptane;1,1-dimethoxyhexylbenzene;hexane.
What is the SMILES notation for 1,1-diethoxyheptane;1,1-dimethoxyheptane;1,1-dimethoxyhexylbenzene;hexane?
The canonical SMILES for 1,1-diethoxyheptane;1,1-dimethoxyheptane;1,1-dimethoxyhexylbenzene;hexane is CCCCCC.CCCCCC(OC)(OC)c1ccccc1.CCCCCCC(OC)OC.CCCCCCC(OCC)OCC.
What is the InChIKey of 1,1-diethoxyheptane;1,1-dimethoxyheptane;1,1-dimethoxyhexylbenzene;hexane?
The InChIKey is HZADBLSZSRLIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2.C11H24O2.C9H20O2.C6H14/c1-4-5-9-12-14(15-2,16-3)13-10-7-6-8-11-13;1-4-7-8-9-10-11(12-5-2)13-6-3;1-4-5-6-7-8-9(10-2)11-3;1-3-5-6-4-2/h6-8,10-11H,4-5,9,12H2,1-3H3;11H,4-10H2,1-3H3;9H,4-8H2,1-3H3;3-6H2,1-2H3.
What are the key properties of 1,1-diethoxyheptane;1,1-dimethoxyheptane;1,1-dimethoxyhexylbenzene;hexane?
1,1-diethoxyheptane;1,1-dimethoxyheptane;1,1-dimethoxyhexylbenzene;hexane has a molecular weight of 657.07 g/mol, XLogP of 12.23, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyheptane;1,1-dimethoxyheptane;1,1-dimethoxyhexylbenzene;hexane is sourced from PubChem (CID 175298511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).