1-dodecoxydodecane;3-methylheptane

C32H68O — CID 174412934

IUPAC1-dodecoxydodecane;3-methylheptane
SMILESCCCCC(C)CC.CCCCCCCCCCCCOCCCCCCCCCCCC
InChIInChI=1S/C24H50O.C8H18/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-4-6-7-8(3)5-2/h3-24H2,1-2H3;8H,4-7H2,1-3H3
InChIKeyCSWXOMSFECVLEL-UHFFFAOYSA-N
MW468.90 g/mol
LogP12.07
Rot. Bonds26

About 1-dodecoxydodecane;3-methylheptane

1-dodecoxydodecane;3-methylheptane (PubChem CID 174412934) has the molecular formula C32H68O and a molecular weight of 468.90 g/mol. Its IUPAC name is 1-dodecoxydodecane;3-methylheptane.

Molecular Properties

Compound Name1-dodecoxydodecane;3-methylheptane
PubChem CID174412934
Molecular FormulaC32H68O
Molecular Weight468.90 g/mol
Exact Mass468.53
IUPAC Name1-dodecoxydodecane;3-methylheptane
SMILESCCCCC(C)CC.CCCCCCCCCCCCOCCCCCCCCCCCC
InChIInChI=1S/C24H50O.C8H18/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-4-6-7-8(3)5-2/h3-24H2,1-2H3;8H,4-7H2,1-3H3
InChIKeyCSWXOMSFECVLEL-UHFFFAOYSA-N
XLogP12.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.90
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methylheptane;octane
CID 144782281
hexane;3-methylnonane
CID 173294071
(3R)-3-methylhexacosane
CID 134824557
(3R)-3-methyloctadecane
CID 98094048
3-methyldodecane
CID 28469
(3R)-3-methyltetracosane
CID 162842417
ethoxyethane;1-(2-methylbutoxy)tetracosane
CID 166757399
3-(14-methylhexadecoxy)propan-1-ol
CID 59379115
2-(7-methylnonoxy)ethanamine
CID 90169866
(Z)-1-(2,6-dimethyloctoxy)octadec-9-ene
CID 166045726
3,11-dimethylpentadecane
CID 58340720
3,13-dimethyltritriacontane
CID 6431058

Frequently Asked Questions

What is the IUPAC name of 1-dodecoxydodecane;3-methylheptane?
The IUPAC name of 1-dodecoxydodecane;3-methylheptane (CID 174412934) is 1-dodecoxydodecane;3-methylheptane.
What is the SMILES notation for 1-dodecoxydodecane;3-methylheptane?
The canonical SMILES for 1-dodecoxydodecane;3-methylheptane is CCCCC(C)CC.CCCCCCCCCCCCOCCCCCCCCCCCC.
What is the InChIKey of 1-dodecoxydodecane;3-methylheptane?
The InChIKey is CSWXOMSFECVLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O.C8H18/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-4-6-7-8(3)5-2/h3-24H2,1-2H3;8H,4-7H2,1-3H3.
What are the key properties of 1-dodecoxydodecane;3-methylheptane?
1-dodecoxydodecane;3-methylheptane has a molecular weight of 468.90 g/mol, XLogP of 12.07, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecoxydodecane;3-methylheptane is sourced from PubChem (CID 174412934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).