2-methyloctane;4-methyloctane;nonane

C27H60 — CID 160563952

IUPAC2-methyloctane;4-methyloctane;nonane
SMILESCCCCC(C)CCC.CCCCCCC(C)C.CCCCCCCCC
InChIInChI=1S/3C9H20/c1-4-5-6-7-8-9(2)3;1-4-6-8-9(3)7-5-2;1-3-5-7-9-8-6-4-2/h2*9H,4-8H2,1-3H3;3-9H2,1-2H3
InChIKeyQZRIJARQRCNBJX-UHFFFAOYSA-N
MW384.78 g/mol
LogP10.98
Rot. Bonds16

About 2-methyloctane;4-methyloctane;nonane

2-methyloctane;4-methyloctane;nonane (PubChem CID 160563952) has the molecular formula C27H60 and a molecular weight of 384.78 g/mol. Its IUPAC name is 2-methyloctane;4-methyloctane;nonane.

Molecular Properties

Compound Name2-methyloctane;4-methyloctane;nonane
PubChem CID160563952
Molecular FormulaC27H60
Molecular Weight384.78 g/mol
Exact Mass384.47
IUPAC Name2-methyloctane;4-methyloctane;nonane
SMILESCCCCC(C)CCC.CCCCCCC(C)C.CCCCCCCCC
InChIInChI=1S/3C9H20/c1-4-5-6-7-8-9(2)3;1-4-6-8-9(3)7-5-2;1-3-5-7-9-8-6-4-2/h2*9H,4-8H2,1-3H3;3-9H2,1-2H3
InChIKeyQZRIJARQRCNBJX-UHFFFAOYSA-N
XLogP10.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.78
LogP ≤ 510.98
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

2,44-dimethyltripentacontane
CID 123367078
2,10,16-trimethyloctacosane
CID 91748811
2,8-dimethylhexacosane
CID 91748840
2,6-dimethyltridecane
CID 524061
2,9,13-trimethylhexadecane
CID 123827297
2,6-dimethylicosane
CID 54262109
2,6-dimethyltriacontane
CID 526581
2,15,18-trimethylhentriacontane
CID 90944921
2,6,10-trimethyldocosane
CID 175986851
4,10-dimethyltriacontane
CID 6430425
4,13-dimethylheptadecane
CID 6430494
(4S)-4-methyltridecane
CID 24884428

Frequently Asked Questions

What is the IUPAC name of 2-methyloctane;4-methyloctane;nonane?
The IUPAC name of 2-methyloctane;4-methyloctane;nonane (CID 160563952) is 2-methyloctane;4-methyloctane;nonane.
What is the SMILES notation for 2-methyloctane;4-methyloctane;nonane?
The canonical SMILES for 2-methyloctane;4-methyloctane;nonane is CCCCC(C)CCC.CCCCCCC(C)C.CCCCCCCCC.
What is the InChIKey of 2-methyloctane;4-methyloctane;nonane?
The InChIKey is QZRIJARQRCNBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H20/c1-4-5-6-7-8-9(2)3;1-4-6-8-9(3)7-5-2;1-3-5-7-9-8-6-4-2/h2*9H,4-8H2,1-3H3;3-9H2,1-2H3.
What are the key properties of 2-methyloctane;4-methyloctane;nonane?
2-methyloctane;4-methyloctane;nonane has a molecular weight of 384.78 g/mol, XLogP of 10.98, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloctane;4-methyloctane;nonane is sourced from PubChem (CID 160563952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).