6-methyl-1,1-dioctoxyheptane

C24H50O2 — CID 171428766

IUPAC6-methyl-1,1-dioctoxyheptane
SMILESCCCCCCCCOC(CCCCC(C)C)OCCCCCCCC
InChIInChI=1S/C24H50O2/c1-5-7-9-11-13-17-21-25-24(20-16-15-19-23(3)4)26-22-18-14-12-10-8-6-2/h23-24H,5-22H2,1-4H3
InChIKeyUPNYEWCYSKLGRD-UHFFFAOYSA-N
MW370.66 g/mol
LogP8.28
Rot. Bonds21

About 6-methyl-1,1-dioctoxyheptane

6-methyl-1,1-dioctoxyheptane (PubChem CID 171428766) has the molecular formula C24H50O2 and a molecular weight of 370.66 g/mol. Its IUPAC name is 6-methyl-1,1-dioctoxyheptane.

Molecular Properties

Compound Name6-methyl-1,1-dioctoxyheptane
PubChem CID171428766
Molecular FormulaC24H50O2
Molecular Weight370.66 g/mol
Exact Mass370.38
IUPAC Name6-methyl-1,1-dioctoxyheptane
SMILESCCCCCCCCOC(CCCCC(C)C)OCCCCCCCC
InChIInChI=1S/C24H50O2/c1-5-7-9-11-13-17-21-25-24(20-16-15-19-23(3)4)26-22-18-14-12-10-8-6-2/h23-24H,5-22H2,1-4H3
InChIKeyUPNYEWCYSKLGRD-UHFFFAOYSA-N
XLogP8.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.66
LogP ≤ 58.28
H-Bond Donors ≤ 50
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-(4-methyl-1-nonoxypentoxy)nonane
CID 168756191
1,1-dibutoxyoctane
CID 54557001
1-(6-chloro-1-heptoxyhexoxy)heptane
CID 165175032
1-(15,15-dioctoxy-1-propoxypentadecoxy)-15,15-dioctoxy-1-propoxypentadecane
CID 175225222
10-bromo-1,1-di(nonoxy)decane
CID 146509943
1-(7-bromo-1-octoxyheptoxy)octane
CID 146464261
1,5-dibutoxy-1-[5-[5-(1,5-dibutoxypentoxy)pentoxy]pentoxy]pentane
CID 175168734
15-[19,19-di(nonoxy)nonadecan-5-yloxy]-1,1-di(nonoxy)nonadecane
CID 175226226
4,4-di(tetradecoxy)butan-1-amine
CID 87630255
4,4-dioctadecoxybutan-1-amine
CID 87498240
2-methyldecane
CID 23415
2-methyltetratriacontane
CID 14275207

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1,1-dioctoxyheptane?
The IUPAC name of 6-methyl-1,1-dioctoxyheptane (CID 171428766) is 6-methyl-1,1-dioctoxyheptane.
What is the SMILES notation for 6-methyl-1,1-dioctoxyheptane?
The canonical SMILES for 6-methyl-1,1-dioctoxyheptane is CCCCCCCCOC(CCCCC(C)C)OCCCCCCCC.
What is the InChIKey of 6-methyl-1,1-dioctoxyheptane?
The InChIKey is UPNYEWCYSKLGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O2/c1-5-7-9-11-13-17-21-25-24(20-16-15-19-23(3)4)26-22-18-14-12-10-8-6-2/h23-24H,5-22H2,1-4H3.
What are the key properties of 6-methyl-1,1-dioctoxyheptane?
6-methyl-1,1-dioctoxyheptane has a molecular weight of 370.66 g/mol, XLogP of 8.28, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1,1-dioctoxyheptane is sourced from PubChem (CID 171428766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).