ethane;2-methylbutane;4-methylheptane;3-methylpentane;propanal

C26H62O — CID 142120347

IUPACethane;2-methylbutane;4-methylheptane;3-methylpentane;propanal
SMILESCC.CC.CCC(C)C.CCC(C)CC.CCC=O.CCCC(C)CCC
InChIInChI=1S/C8H18.C6H14.C5H12.C3H6O.2C2H6/c1-4-6-8(3)7-5-2;1-4-6(3)5-2;1-4-5(2)3;1-2-3-4;2*1-2/h8H,4-7H2,1-3H3;6H,4-5H2,1-3H3;5H,4H2,1-3H3;3H,2H2,1H3;2*1-2H3
InChIKeyQNVZSOJVYVXBOU-UHFFFAOYSA-N
MW390.78 g/mol
LogP10.37
Rot. Bonds8

About ethane;2-methylbutane;4-methylheptane;3-methylpentane;propanal

ethane;2-methylbutane;4-methylheptane;3-methylpentane;propanal (PubChem CID 142120347) has the molecular formula C26H62O and a molecular weight of 390.78 g/mol. Its IUPAC name is ethane;2-methylbutane;4-methylheptane;3-methylpentane;propanal.

Molecular Properties

Compound Nameethane;2-methylbutane;4-methylheptane;3-methylpentane;propanal
PubChem CID142120347
Molecular FormulaC26H62O
Molecular Weight390.78 g/mol
Exact Mass390.48
IUPAC Nameethane;2-methylbutane;4-methylheptane;3-methylpentane;propanal
SMILESCC.CC.CCC(C)C.CCC(C)CC.CCC=O.CCCC(C)CCC
InChIInChI=1S/C8H18.C6H14.C5H12.C3H6O.2C2H6/c1-4-6-8(3)7-5-2;1-4-6(3)5-2;1-4-5(2)3;1-2-3-4;2*1-2/h8H,4-7H2,1-3H3;6H,4-5H2,1-3H3;5H,4H2,1-3H3;3H,2H2,1H3;2*1-2H3
InChIKeyQNVZSOJVYVXBOU-UHFFFAOYSA-N
XLogP10.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.78
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;heptane;2-methylbutane;5-methylnonane;propanal
CID 142120898
3,6-dimethylnonane;ethane;3-methylpentane
CID 143978343
(3R,6R)-3,6-dimethylnonane
CID 170848352
4-methylheptane
CID 91413347
4-methylheptane
CID 11512
2-methylpentanal;propanal
CID 23460116
4-methylheptane;propane
CID 142171269
ethane;3-methylpentane
CID 91147782
3-methylhexane;3-methylpentane;pentane
CID 158601477
butane;ethane;2-methylbutane;N-methylmethanamine;3-methylpentane
CID 176918653
4,7-dimethylnonanal
CID 87290996
3-methylpentane;pentanal
CID 142027921

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylbutane;4-methylheptane;3-methylpentane;propanal?
The IUPAC name of ethane;2-methylbutane;4-methylheptane;3-methylpentane;propanal (CID 142120347) is ethane;2-methylbutane;4-methylheptane;3-methylpentane;propanal.
What is the SMILES notation for ethane;2-methylbutane;4-methylheptane;3-methylpentane;propanal?
The canonical SMILES for ethane;2-methylbutane;4-methylheptane;3-methylpentane;propanal is CC.CC.CCC(C)C.CCC(C)CC.CCC=O.CCCC(C)CCC.
What is the InChIKey of ethane;2-methylbutane;4-methylheptane;3-methylpentane;propanal?
The InChIKey is QNVZSOJVYVXBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18.C6H14.C5H12.C3H6O.2C2H6/c1-4-6-8(3)7-5-2;1-4-6(3)5-2;1-4-5(2)3;1-2-3-4;2*1-2/h8H,4-7H2,1-3H3;6H,4-5H2,1-3H3;5H,4H2,1-3H3;3H,2H2,1H3;2*1-2H3.
What are the key properties of ethane;2-methylbutane;4-methylheptane;3-methylpentane;propanal?
ethane;2-methylbutane;4-methylheptane;3-methylpentane;propanal has a molecular weight of 390.78 g/mol, XLogP of 10.37, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylbutane;4-methylheptane;3-methylpentane;propanal is sourced from PubChem (CID 142120347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).