butane;bis(3-methylpentane);7-methyltridecane

C30H68 — CID 158827048

IUPACbutane;bis(3-methylpentane);7-methyltridecane
SMILESCCC(C)CC.CCC(C)CC.CCCC.CCCCCCC(C)CCCCCC
InChIInChI=1S/C14H30.2C6H14.C4H10/c1-4-6-8-10-12-14(3)13-11-9-7-5-2;2*1-4-6(3)5-2;1-3-4-2/h14H,4-13H2,1-3H3;2*6H,4-5H2,1-3H3;3-4H2,1-2H3
InChIKeyIWOVRDSETIMHFM-UHFFFAOYSA-N
MW428.87 g/mol
LogP12.25
Rot. Bonds15

About butane;bis(3-methylpentane);7-methyltridecane

butane;bis(3-methylpentane);7-methyltridecane (PubChem CID 158827048) has the molecular formula C30H68 and a molecular weight of 428.87 g/mol. Its IUPAC name is butane;bis(3-methylpentane);7-methyltridecane.

Molecular Properties

Compound Namebutane;bis(3-methylpentane);7-methyltridecane
PubChem CID158827048
Molecular FormulaC30H68
Molecular Weight428.87 g/mol
Exact Mass428.53
IUPAC Namebutane;bis(3-methylpentane);7-methyltridecane
SMILESCCC(C)CC.CCC(C)CC.CCCC.CCCCCCC(C)CCCCCC
InChIInChI=1S/C14H30.2C6H14.C4H10/c1-4-6-8-10-12-14(3)13-11-9-7-5-2;2*1-4-6(3)5-2;1-3-4-2/h14H,4-13H2,1-3H3;2*6H,4-5H2,1-3H3;3-4H2,1-2H3
InChIKeyIWOVRDSETIMHFM-UHFFFAOYSA-N
XLogP12.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.87
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze butane;bis(3-methylpentane);7-methyltridecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,17-dimethylheptatriacontane
CID 6431061
3,13-dimethyltritriacontane
CID 6431058
3,13,19-trimethylheptatriacontane
CID 172565400
3,17-dimethylhentriacontane
CID 6431060
(3R,11S)-3,11-dimethyltricosane
CID 163011810
3,14-dimethylhexacosane
CID 91515224
3,7,15-trimethylnonacosane
CID 6430417
3,9,13,27-tetramethylhentetracontane
CID 6430636
3,7,11,15-tetramethylpentatriacontane
CID 6431066
hexane;3-methylnonane
CID 173294071
(3R)-3-methylhexacosane
CID 134824557
(3R)-3-methyloctadecane
CID 98094048

Frequently Asked Questions

What is the IUPAC name of butane;bis(3-methylpentane);7-methyltridecane?
The IUPAC name of butane;bis(3-methylpentane);7-methyltridecane (CID 158827048) is butane;bis(3-methylpentane);7-methyltridecane.
What is the SMILES notation for butane;bis(3-methylpentane);7-methyltridecane?
The canonical SMILES for butane;bis(3-methylpentane);7-methyltridecane is CCC(C)CC.CCC(C)CC.CCCC.CCCCCCC(C)CCCCCC.
What is the InChIKey of butane;bis(3-methylpentane);7-methyltridecane?
The InChIKey is IWOVRDSETIMHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30.2C6H14.C4H10/c1-4-6-8-10-12-14(3)13-11-9-7-5-2;2*1-4-6(3)5-2;1-3-4-2/h14H,4-13H2,1-3H3;2*6H,4-5H2,1-3H3;3-4H2,1-2H3.
What are the key properties of butane;bis(3-methylpentane);7-methyltridecane?
butane;bis(3-methylpentane);7-methyltridecane has a molecular weight of 428.87 g/mol, XLogP of 12.25, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;bis(3-methylpentane);7-methyltridecane is sourced from PubChem (CID 158827048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).