butane;butan-2-ylbenzene;1,2-diethylbenzene;2-methylprop-1-ene;prop-1-ene

C31H52 — CID 143604805

IUPACbutane;butan-2-ylbenzene;1,2-diethylbenzene;2-methylprop-1-ene;prop-1-ene
SMILESC=C(C)C.C=CC.CCC(C)c1ccccc1.CCCC.CCc1ccccc1CC
InChIInChI=1S/2C10H14.C4H8.C4H10.C3H6/c1-3-9(2)10-7-5-4-6-8-10;1-3-9-7-5-6-8-10(9)4-2;1-4(2)3;1-3-4-2;1-3-2/h4-9H,3H2,1-2H3;5-8H,3-4H2,1-2H3;1H2,2-3H3;3-4H2,1-2H3;3H,1H2,2H3
InChIKeyVWHJPWLLNQVXRZ-UHFFFAOYSA-N
MW424.76 g/mol
LogP10.59
Rot. Bonds5

About butane;butan-2-ylbenzene;1,2-diethylbenzene;2-methylprop-1-ene;prop-1-ene

butane;butan-2-ylbenzene;1,2-diethylbenzene;2-methylprop-1-ene;prop-1-ene (PubChem CID 143604805) has the molecular formula C31H52 and a molecular weight of 424.76 g/mol. Its IUPAC name is butane;butan-2-ylbenzene;1,2-diethylbenzene;2-methylprop-1-ene;prop-1-ene.

Molecular Properties

Compound Namebutane;butan-2-ylbenzene;1,2-diethylbenzene;2-methylprop-1-ene;prop-1-ene
PubChem CID143604805
Molecular FormulaC31H52
Molecular Weight424.76 g/mol
Exact Mass424.41
IUPAC Namebutane;butan-2-ylbenzene;1,2-diethylbenzene;2-methylprop-1-ene;prop-1-ene
SMILESC=C(C)C.C=CC.CCC(C)c1ccccc1.CCCC.CCc1ccccc1CC
InChIInChI=1S/2C10H14.C4H8.C4H10.C3H6/c1-3-9(2)10-7-5-4-6-8-10;1-3-9-7-5-6-8-10(9)4-2;1-4(2)3;1-3-4-2;1-3-2/h4-9H,3H2,1-2H3;5-8H,3-4H2,1-2H3;1H2,2-3H3;3-4H2,1-2H3;3H,1H2,2H3
InChIKeyVWHJPWLLNQVXRZ-UHFFFAOYSA-N
XLogP10.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.76
LogP ≤ 510.59
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;butan-2-ylbenzene;1,2-diethylbenzene;2-methylprop-1-ene;prop-1-ene?
The IUPAC name of butane;butan-2-ylbenzene;1,2-diethylbenzene;2-methylprop-1-ene;prop-1-ene (CID 143604805) is butane;butan-2-ylbenzene;1,2-diethylbenzene;2-methylprop-1-ene;prop-1-ene.
What is the SMILES notation for butane;butan-2-ylbenzene;1,2-diethylbenzene;2-methylprop-1-ene;prop-1-ene?
The canonical SMILES for butane;butan-2-ylbenzene;1,2-diethylbenzene;2-methylprop-1-ene;prop-1-ene is C=C(C)C.C=CC.CCC(C)c1ccccc1.CCCC.CCc1ccccc1CC.
What is the InChIKey of butane;butan-2-ylbenzene;1,2-diethylbenzene;2-methylprop-1-ene;prop-1-ene?
The InChIKey is VWHJPWLLNQVXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H14.C4H8.C4H10.C3H6/c1-3-9(2)10-7-5-4-6-8-10;1-3-9-7-5-6-8-10(9)4-2;1-4(2)3;1-3-4-2;1-3-2/h4-9H,3H2,1-2H3;5-8H,3-4H2,1-2H3;1H2,2-3H3;3-4H2,1-2H3;3H,1H2,2H3.
What are the key properties of butane;butan-2-ylbenzene;1,2-diethylbenzene;2-methylprop-1-ene;prop-1-ene?
butane;butan-2-ylbenzene;1,2-diethylbenzene;2-methylprop-1-ene;prop-1-ene has a molecular weight of 424.76 g/mol, XLogP of 10.59, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;butan-2-ylbenzene;1,2-diethylbenzene;2-methylprop-1-ene;prop-1-ene is sourced from PubChem (CID 143604805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).