6-(heptoxymethyl)tridecane

C21H44O — CID 87840359

IUPAC6-(heptoxymethyl)tridecane
SMILESCCCCCCCOCC(CCCCC)CCCCCCC
InChIInChI=1S/C21H44O/c1-4-7-10-12-15-18-21(17-14-9-6-3)20-22-19-16-13-11-8-5-2/h21H,4-20H2,1-3H3
InChIKeyOOVZJIBCPCAMGH-UHFFFAOYSA-N
MW312.58 g/mol
LogP7.53
Rot. Bonds18

About 6-(heptoxymethyl)tridecane

6-(heptoxymethyl)tridecane (PubChem CID 87840359) has the molecular formula C21H44O and a molecular weight of 312.58 g/mol. Its IUPAC name is 6-(heptoxymethyl)tridecane.

Molecular Properties

Compound Name6-(heptoxymethyl)tridecane
PubChem CID87840359
Molecular FormulaC21H44O
Molecular Weight312.58 g/mol
Exact Mass312.34
IUPAC Name6-(heptoxymethyl)tridecane
SMILESCCCCCCCOCC(CCCCC)CCCCCCC
InChIInChI=1S/C21H44O/c1-4-7-10-12-15-18-21(17-14-9-6-3)20-22-19-16-13-11-8-5-2/h21H,4-20H2,1-3H3
InChIKeyOOVZJIBCPCAMGH-UHFFFAOYSA-N
XLogP7.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.58
LogP ≤ 57.53
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

7-(nonoxymethyl)pentadecane
CID 86224814
9-(tetradecoxymethyl)nonadecane
CID 142746550
10-(butoxymethyl)henicosane
CID 87840055
decane;ethane;1-(2-ethyloctoxy)tetradecane
CID 155743358
4-(butoxymethyl)nonane
CID 87066766
15-(2-tetradecyloctadecoxymethyl)hentriacontane
CID 19909391
9-(4-methylpentoxymethyl)nonadecane
CID 59523007
5-(2-heptylnonoxy)-N,N-dimethylpentan-1-amine
CID 170054282
2-(2-tetradecyloctadecoxy)ethanamine
CID 139605045
2-(2-dodecylhexadecoxy)ethanamine
CID 139605053
2-(2-hexyldecoxy)ethanamine
CID 139605050
10-[2-(2-decyltetradecoxy)ethoxy]decanal
CID 59905363

Frequently Asked Questions

What is the IUPAC name of 6-(heptoxymethyl)tridecane?
The IUPAC name of 6-(heptoxymethyl)tridecane (CID 87840359) is 6-(heptoxymethyl)tridecane.
What is the SMILES notation for 6-(heptoxymethyl)tridecane?
The canonical SMILES for 6-(heptoxymethyl)tridecane is CCCCCCCOCC(CCCCC)CCCCCCC.
What is the InChIKey of 6-(heptoxymethyl)tridecane?
The InChIKey is OOVZJIBCPCAMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O/c1-4-7-10-12-15-18-21(17-14-9-6-3)20-22-19-16-13-11-8-5-2/h21H,4-20H2,1-3H3.
What are the key properties of 6-(heptoxymethyl)tridecane?
6-(heptoxymethyl)tridecane has a molecular weight of 312.58 g/mol, XLogP of 7.53, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(heptoxymethyl)tridecane is sourced from PubChem (CID 87840359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).