8-[2-[1-(2-heptyldecoxy)propan-2-yloxy]propoxymethyl]hexadecane

C40H82O3 — CID 175298314

IUPAC8-[2-[1-(2-heptyldecoxy)propan-2-yloxy]propoxymethyl]hexadecane
SMILESCCCCCCCCC(CCCCCCC)COCC(C)OC(C)COCC(CCCCCCC)CCCCCCCC
InChIInChI=1S/C40H82O3/c1-7-11-15-19-23-27-31-39(29-25-21-17-13-9-3)35-41-33-37(5)43-38(6)34-42-36-40(30-26-22-18-14-10-4)32-28-24-20-16-12-8-2/h37-40H,7-36H2,1-6H3
InChIKeyQXRWWTLJZSOORW-UHFFFAOYSA-N
MW611.09 g/mol
LogP13.27
Rot. Bonds36

About 8-[2-[1-(2-heptyldecoxy)propan-2-yloxy]propoxymethyl]hexadecane

8-[2-[1-(2-heptyldecoxy)propan-2-yloxy]propoxymethyl]hexadecane (PubChem CID 175298314) has the molecular formula C40H82O3 and a molecular weight of 611.09 g/mol. Its IUPAC name is 8-[2-[1-(2-heptyldecoxy)propan-2-yloxy]propoxymethyl]hexadecane.

Molecular Properties

Compound Name8-[2-[1-(2-heptyldecoxy)propan-2-yloxy]propoxymethyl]hexadecane
PubChem CID175298314
Molecular FormulaC40H82O3
Molecular Weight611.09 g/mol
Exact Mass610.63
IUPAC Name8-[2-[1-(2-heptyldecoxy)propan-2-yloxy]propoxymethyl]hexadecane
SMILESCCCCCCCCC(CCCCCCC)COCC(C)OC(C)COCC(CCCCCCC)CCCCCCCC
InChIInChI=1S/C40H82O3/c1-7-11-15-19-23-27-31-39(29-25-21-17-13-9-3)35-41-33-37(5)43-38(6)34-42-36-40(30-26-22-18-14-10-4)32-28-24-20-16-12-8-2/h37-40H,7-36H2,1-6H3
InChIKeyQXRWWTLJZSOORW-UHFFFAOYSA-N
XLogP13.27
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.09
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

15-(2-tetradecyloctadecoxymethyl)hentriacontane
CID 19909391
4-(2-propylheptoxymethyl)nonane
CID 56652319
7-(2-ethylhexoxymethyl)pentadecane
CID 134599291
3-(2-propan-2-yloxypropoxymethyl)heptane
CID 154279461
10-(butoxymethyl)henicosane
CID 87840055
6-(heptoxymethyl)tridecane
CID 87840359
7-(nonoxymethyl)pentadecane
CID 86224814
9-(tetradecoxymethyl)nonadecane
CID 142746550
trisodium;7-(2-hexyldecoxymethyl)pentadecane;phosphate
CID 172746408
9-(4-methylpentoxymethyl)nonadecane
CID 59523007
CID 178056197
CID 178056197
2,2-bis(2-hexyldecoxymethyl)propane-1,3-diol
CID 177314961

Frequently Asked Questions

What is the IUPAC name of 8-[2-[1-(2-heptyldecoxy)propan-2-yloxy]propoxymethyl]hexadecane?
The IUPAC name of 8-[2-[1-(2-heptyldecoxy)propan-2-yloxy]propoxymethyl]hexadecane (CID 175298314) is 8-[2-[1-(2-heptyldecoxy)propan-2-yloxy]propoxymethyl]hexadecane.
What is the SMILES notation for 8-[2-[1-(2-heptyldecoxy)propan-2-yloxy]propoxymethyl]hexadecane?
The canonical SMILES for 8-[2-[1-(2-heptyldecoxy)propan-2-yloxy]propoxymethyl]hexadecane is CCCCCCCCC(CCCCCCC)COCC(C)OC(C)COCC(CCCCCCC)CCCCCCCC.
What is the InChIKey of 8-[2-[1-(2-heptyldecoxy)propan-2-yloxy]propoxymethyl]hexadecane?
The InChIKey is QXRWWTLJZSOORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H82O3/c1-7-11-15-19-23-27-31-39(29-25-21-17-13-9-3)35-41-33-37(5)43-38(6)34-42-36-40(30-26-22-18-14-10-4)32-28-24-20-16-12-8-2/h37-40H,7-36H2,1-6H3.
What are the key properties of 8-[2-[1-(2-heptyldecoxy)propan-2-yloxy]propoxymethyl]hexadecane?
8-[2-[1-(2-heptyldecoxy)propan-2-yloxy]propoxymethyl]hexadecane has a molecular weight of 611.09 g/mol, XLogP of 13.27, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[1-(2-heptyldecoxy)propan-2-yloxy]propoxymethyl]hexadecane is sourced from PubChem (CID 175298314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).