3-methyl-1-(3-methylnonadecoxy)nonadecane

C40H82O — CID 88819988

IUPAC3-methyl-1-(3-methylnonadecoxy)nonadecane
SMILESCCCCCCCCCCCCCCCCC(C)CCOCCC(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C40H82O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(3)35-37-41-38-36-40(4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h39-40H,5-38H2,1-4H3
InChIKeyXTLLFABOIMEDDZ-UHFFFAOYSA-N
MW579.10 g/mol
LogP14.80
Rot. Bonds36

About 3-methyl-1-(3-methylnonadecoxy)nonadecane

3-methyl-1-(3-methylnonadecoxy)nonadecane (PubChem CID 88819988) has the molecular formula C40H82O and a molecular weight of 579.10 g/mol. Its IUPAC name is 3-methyl-1-(3-methylnonadecoxy)nonadecane.

Molecular Properties

Compound Name3-methyl-1-(3-methylnonadecoxy)nonadecane
PubChem CID88819988
Molecular FormulaC40H82O
Molecular Weight579.10 g/mol
Exact Mass578.64
IUPAC Name3-methyl-1-(3-methylnonadecoxy)nonadecane
SMILESCCCCCCCCCCCCCCCCC(C)CCOCCC(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C40H82O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(3)35-37-41-38-36-40(4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h39-40H,5-38H2,1-4H3
InChIKeyXTLLFABOIMEDDZ-UHFFFAOYSA-N
XLogP14.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.10
LogP ≤ 514.80
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

2-[2-[2-[2-[2-(3-methylnonoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 176653158
15-methylhexatriacontane
CID 86002594
6-methyloctacosane
CID 22223942
27-methyltripentacontane
CID 91450521
8,13-dimethyloctacosane
CID 71323274
6-methylheptacosane
CID 22223776
10,16-dimethyldotriacontane
CID 91748795
15-methyldotriacontane
CID 54168480
20-methyltetracontane
CID 20659070
8-methyloctacosane
CID 22224109
13,19-dimethylhentriacontane
CID 86136051
(6S)-6-methylnonadecane
CID 170848379

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylnonadecoxy)nonadecane?
The IUPAC name of 3-methyl-1-(3-methylnonadecoxy)nonadecane (CID 88819988) is 3-methyl-1-(3-methylnonadecoxy)nonadecane.
What is the SMILES notation for 3-methyl-1-(3-methylnonadecoxy)nonadecane?
The canonical SMILES for 3-methyl-1-(3-methylnonadecoxy)nonadecane is CCCCCCCCCCCCCCCCC(C)CCOCCC(C)CCCCCCCCCCCCCCCC.
What is the InChIKey of 3-methyl-1-(3-methylnonadecoxy)nonadecane?
The InChIKey is XTLLFABOIMEDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H82O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(3)35-37-41-38-36-40(4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h39-40H,5-38H2,1-4H3.
What are the key properties of 3-methyl-1-(3-methylnonadecoxy)nonadecane?
3-methyl-1-(3-methylnonadecoxy)nonadecane has a molecular weight of 579.10 g/mol, XLogP of 14.80, 36 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylnonadecoxy)nonadecane is sourced from PubChem (CID 88819988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).