3-methylpentane;pentanal

C11H24O — CID 142027921

IUPAC3-methylpentane;pentanal
SMILESCCC(C)CC.CCCCC=O
InChIInChI=1S/C6H14.C5H10O/c1-4-6(3)5-2;1-2-3-4-5-6/h6H,4-5H2,1-3H3;5H,2-4H2,1H3
InChIKeyXHSMMTBWSYEVMM-UHFFFAOYSA-N
MW172.31 g/mol
LogP3.82
Rot. Bonds5

About 3-methylpentane;pentanal

3-methylpentane;pentanal (PubChem CID 142027921) has the molecular formula C11H24O and a molecular weight of 172.31 g/mol. Its IUPAC name is 3-methylpentane;pentanal.

Molecular Properties

Compound Name3-methylpentane;pentanal
PubChem CID142027921
Molecular FormulaC11H24O
Molecular Weight172.31 g/mol
Exact Mass172.18
IUPAC Name3-methylpentane;pentanal
SMILESCCC(C)CC.CCCCC=O
InChIInChI=1S/C6H14.C5H10O/c1-4-6(3)5-2;1-2-3-4-5-6/h6H,4-5H2,1-3H3;5H,2-4H2,1H3
InChIKeyXHSMMTBWSYEVMM-UHFFFAOYSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.31
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

neodymium;pentanal
CID 87838749
pentanal;stannane
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alumane;5-methylheptanal
CID 175597367
pentanal;silver;vanadium
CID 87225713
5,9-dimethylhexadecanal
CID 123900450
ethane-1,2-diol;pentanal
CID 87390280
(E)-14-methylhexadec-8-enal
CID 6073809
decanal;decane
CID 157361056
hexanal;trihydrochloride
CID 175325753
hexanal;titanium
CID 87066655
(E)-octadec-13-enal
CID 5367670
hexanal;pentanal;propanedial
CID 157364967

Frequently Asked Questions

What is the IUPAC name of 3-methylpentane;pentanal?
The IUPAC name of 3-methylpentane;pentanal (CID 142027921) is 3-methylpentane;pentanal.
What is the SMILES notation for 3-methylpentane;pentanal?
The canonical SMILES for 3-methylpentane;pentanal is CCC(C)CC.CCCCC=O.
What is the InChIKey of 3-methylpentane;pentanal?
The InChIKey is XHSMMTBWSYEVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14.C5H10O/c1-4-6(3)5-2;1-2-3-4-5-6/h6H,4-5H2,1-3H3;5H,2-4H2,1H3.
What are the key properties of 3-methylpentane;pentanal?
3-methylpentane;pentanal has a molecular weight of 172.31 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentane;pentanal is sourced from PubChem (CID 142027921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).