acetylene;1,3-dimethyl-5-(2-methylprop-2-enyl)benzene;ethane;3-ethylhexane;2-methylbut-1-ene;prop-1-ene

C38H76 — CID 156738034

IUPACacetylene;1,3-dimethyl-5-(2-methylprop-2-enyl)benzene;ethane;3-ethylhexane;2-methylbut-1-ene;prop-1-ene
SMILESC#C.C=C(C)CC.C=C(C)Cc1cc(C)cc(C)c1.C=CC.CC.CC.CC.CC.CCCC(CC)CC
InChIInChI=1S/C12H16.C8H18.C5H10.C3H6.4C2H6.C2H2/c1-9(2)5-12-7-10(3)6-11(4)8-12;1-4-7-8(5-2)6-3;1-4-5(2)3;1-3-2;5*1-2/h6-8H,1,5H2,2-4H3;8H,4-7H2,1-3H3;2,4H2,1,3H3;3H,1H2,2H3;4*1-2H3;1-2H
InChIKeyQIADDZNODVSGTL-UHFFFAOYSA-N
MW533.03 g/mol
LogP14.16
Rot. Bonds7

About acetylene;1,3-dimethyl-5-(2-methylprop-2-enyl)benzene;ethane;3-ethylhexane;2-methylbut-1-ene;prop-1-ene

acetylene;1,3-dimethyl-5-(2-methylprop-2-enyl)benzene;ethane;3-ethylhexane;2-methylbut-1-ene;prop-1-ene (PubChem CID 156738034) has the molecular formula C38H76 and a molecular weight of 533.03 g/mol. Its IUPAC name is acetylene;1,3-dimethyl-5-(2-methylprop-2-enyl)benzene;ethane;3-ethylhexane;2-methylbut-1-ene;prop-1-ene.

Molecular Properties

Compound Nameacetylene;1,3-dimethyl-5-(2-methylprop-2-enyl)benzene;ethane;3-ethylhexane;2-methylbut-1-ene;prop-1-ene
PubChem CID156738034
Molecular FormulaC38H76
Molecular Weight533.03 g/mol
Exact Mass532.59
IUPAC Nameacetylene;1,3-dimethyl-5-(2-methylprop-2-enyl)benzene;ethane;3-ethylhexane;2-methylbut-1-ene;prop-1-ene
SMILESC#C.C=C(C)CC.C=C(C)Cc1cc(C)cc(C)c1.C=CC.CC.CC.CC.CC.CCCC(CC)CC
InChIInChI=1S/C12H16.C8H18.C5H10.C3H6.4C2H6.C2H2/c1-9(2)5-12-7-10(3)6-11(4)8-12;1-4-7-8(5-2)6-3;1-4-5(2)3;1-3-2;5*1-2/h6-8H,1,5H2,2-4H3;8H,4-7H2,1-3H3;2,4H2,1,3H3;3H,1H2,2H3;4*1-2H3;1-2H
InChIKeyQIADDZNODVSGTL-UHFFFAOYSA-N
XLogP14.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.03
LogP ≤ 514.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;1,3-dimethyl-5-(2-methylprop-2-enyl)benzene;ethane;3-ethylhexane;2-methylbut-1-ene;prop-1-ene?
The IUPAC name of acetylene;1,3-dimethyl-5-(2-methylprop-2-enyl)benzene;ethane;3-ethylhexane;2-methylbut-1-ene;prop-1-ene (CID 156738034) is acetylene;1,3-dimethyl-5-(2-methylprop-2-enyl)benzene;ethane;3-ethylhexane;2-methylbut-1-ene;prop-1-ene.
What is the SMILES notation for acetylene;1,3-dimethyl-5-(2-methylprop-2-enyl)benzene;ethane;3-ethylhexane;2-methylbut-1-ene;prop-1-ene?
The canonical SMILES for acetylene;1,3-dimethyl-5-(2-methylprop-2-enyl)benzene;ethane;3-ethylhexane;2-methylbut-1-ene;prop-1-ene is C#C.C=C(C)CC.C=C(C)Cc1cc(C)cc(C)c1.C=CC.CC.CC.CC.CC.CCCC(CC)CC.
What is the InChIKey of acetylene;1,3-dimethyl-5-(2-methylprop-2-enyl)benzene;ethane;3-ethylhexane;2-methylbut-1-ene;prop-1-ene?
The InChIKey is QIADDZNODVSGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16.C8H18.C5H10.C3H6.4C2H6.C2H2/c1-9(2)5-12-7-10(3)6-11(4)8-12;1-4-7-8(5-2)6-3;1-4-5(2)3;1-3-2;5*1-2/h6-8H,1,5H2,2-4H3;8H,4-7H2,1-3H3;2,4H2,1,3H3;3H,1H2,2H3;4*1-2H3;1-2H.
What are the key properties of acetylene;1,3-dimethyl-5-(2-methylprop-2-enyl)benzene;ethane;3-ethylhexane;2-methylbut-1-ene;prop-1-ene?
acetylene;1,3-dimethyl-5-(2-methylprop-2-enyl)benzene;ethane;3-ethylhexane;2-methylbut-1-ene;prop-1-ene has a molecular weight of 533.03 g/mol, XLogP of 14.16, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1,3-dimethyl-5-(2-methylprop-2-enyl)benzene;ethane;3-ethylhexane;2-methylbut-1-ene;prop-1-ene is sourced from PubChem (CID 156738034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).