butane;pentane;prop-1-ene

C12H28 — CID 144903825

IUPACbutane;pentane;prop-1-ene
SMILESC=CC.CCCC.CCCCC
InChIInChI=1S/C5H12.C4H10.C3H6/c1-3-5-4-2;1-3-4-2;1-3-2/h3-5H2,1-2H3;3-4H2,1-2H3;3H,1H2,2H3
InChIKeyWOQZEYPRSSHTPT-UHFFFAOYSA-N
MW172.36 g/mol
LogP5.20
Rot. Bonds3

About butane;pentane;prop-1-ene

butane;pentane;prop-1-ene (PubChem CID 144903825) has the molecular formula C12H28 and a molecular weight of 172.36 g/mol. Its IUPAC name is butane;pentane;prop-1-ene.

Molecular Properties

Compound Namebutane;pentane;prop-1-ene
PubChem CID144903825
Molecular FormulaC12H28
Molecular Weight172.36 g/mol
Exact Mass172.22
IUPAC Namebutane;pentane;prop-1-ene
SMILESC=CC.CCCC.CCCCC
InChIInChI=1S/C5H12.C4H10.C3H6/c1-3-5-4-2;1-3-4-2;1-3-2/h3-5H2,1-2H3;3-4H2,1-2H3;3H,1H2,2H3
InChIKeyWOQZEYPRSSHTPT-UHFFFAOYSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500172.36
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;pentane;prop-1-ene?
The IUPAC name of butane;pentane;prop-1-ene (CID 144903825) is butane;pentane;prop-1-ene.
What is the SMILES notation for butane;pentane;prop-1-ene?
The canonical SMILES for butane;pentane;prop-1-ene is C=CC.CCCC.CCCCC.
What is the InChIKey of butane;pentane;prop-1-ene?
The InChIKey is WOQZEYPRSSHTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12.C4H10.C3H6/c1-3-5-4-2;1-3-4-2;1-3-2/h3-5H2,1-2H3;3-4H2,1-2H3;3H,1H2,2H3.
What are the key properties of butane;pentane;prop-1-ene?
butane;pentane;prop-1-ene has a molecular weight of 172.36 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;pentane;prop-1-ene is sourced from PubChem (CID 144903825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).