8-methyl-7-pentylhexadecane

C22H46 — CID 123739023

IUPAC8-methyl-7-pentylhexadecane
SMILESCCCCCCCCC(C)C(CCCCC)CCCCCC
InChIInChI=1S/C22H46/c1-5-8-11-13-14-16-18-21(4)22(19-15-10-7-3)20-17-12-9-6-2/h21-22H,5-20H2,1-4H3
InChIKeyZLTFHHHMWFQKSL-UHFFFAOYSA-N
MW310.61 g/mol
LogP8.54
Rot. Bonds17

About 8-methyl-7-pentylhexadecane

8-methyl-7-pentylhexadecane (PubChem CID 123739023) has the molecular formula C22H46 and a molecular weight of 310.61 g/mol. Its IUPAC name is 8-methyl-7-pentylhexadecane.

Molecular Properties

Compound Name8-methyl-7-pentylhexadecane
PubChem CID123739023
Molecular FormulaC22H46
Molecular Weight310.61 g/mol
Exact Mass310.36
IUPAC Name8-methyl-7-pentylhexadecane
SMILESCCCCCCCCC(C)C(CCCCC)CCCCCC
InChIInChI=1S/C22H46/c1-5-8-11-13-14-16-18-21(4)22(19-15-10-7-3)20-17-12-9-6-2/h21-22H,5-20H2,1-4H3
InChIKeyZLTFHHHMWFQKSL-UHFFFAOYSA-N
XLogP8.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.61
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9-butyl-10-methyloctadecane
CID 174796911
11-butyl-12-methyldocosane
CID 151619606
8-ethyl-7-methylhexadecane
CID 56974440
11-butyl-4,12-dimethylhexacosane
CID 153276658
6-[(2S)-1-fluoropropan-2-yl]tridecane
CID 154930317
8,9-dimethylhexacosane
CID 160651612
11,12-dimethyltricosane
CID 173430605
16,17-dimethyltritriacontane
CID 91506561
(10S,11S)-10,11-dimethylicosane
CID 14870619
11,12-dimethyloctacosane
CID 23345853
9,10-diethyloctadecane
CID 530164
7,8-dihexylicosane
CID 21490611

Frequently Asked Questions

What is the IUPAC name of 8-methyl-7-pentylhexadecane?
The IUPAC name of 8-methyl-7-pentylhexadecane (CID 123739023) is 8-methyl-7-pentylhexadecane.
What is the SMILES notation for 8-methyl-7-pentylhexadecane?
The canonical SMILES for 8-methyl-7-pentylhexadecane is CCCCCCCCC(C)C(CCCCC)CCCCCC.
What is the InChIKey of 8-methyl-7-pentylhexadecane?
The InChIKey is ZLTFHHHMWFQKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46/c1-5-8-11-13-14-16-18-21(4)22(19-15-10-7-3)20-17-12-9-6-2/h21-22H,5-20H2,1-4H3.
What are the key properties of 8-methyl-7-pentylhexadecane?
8-methyl-7-pentylhexadecane has a molecular weight of 310.61 g/mol, XLogP of 8.54, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-7-pentylhexadecane is sourced from PubChem (CID 123739023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).