ethane;ethene;3-ethyl-1,2-dimethyl-4-propylbenzene;2-methylbut-1-ene;2-methylprop-1-ene;2-methylpropylbenzene;4-propan-2-ylheptane

C48H90 — CID 155697684

IUPACethane;ethene;3-ethyl-1,2-dimethyl-4-propylbenzene;2-methylbut-1-ene;2-methylprop-1-ene;2-methylpropylbenzene;4-propan-2-ylheptane
SMILESC=C.C=C(C)C.C=C(C)CC.CC.CC.CC(C)Cc1ccccc1.CCCC(CCC)C(C)C.CCCc1ccc(C)c(C)c1CC
InChIInChI=1S/C13H20.C10H14.C10H22.C5H10.C4H8.2C2H6.C2H4/c1-5-7-12-9-8-10(3)11(4)13(12)6-2;1-9(2)8-10-6-4-3-5-7-10;1-5-7-10(8-6-2)9(3)4;1-4-5(2)3;1-4(2)3;3*1-2/h8-9H,5-7H2,1-4H3;3-7,9H,8H2,1-2H3;9-10H,5-8H2,1-4H3;2,4H2,1,3H3;1H2,2-3H3;2*1-2H3;1-2H2
InChIKeyJOOPLTDVUHLOCZ-UHFFFAOYSA-N
MW667.25 g/mol
LogP16.97
Rot. Bonds11

About ethane;ethene;3-ethyl-1,2-dimethyl-4-propylbenzene;2-methylbut-1-ene;2-methylprop-1-ene;2-methylpropylbenzene;4-propan-2-ylheptane

ethane;ethene;3-ethyl-1,2-dimethyl-4-propylbenzene;2-methylbut-1-ene;2-methylprop-1-ene;2-methylpropylbenzene;4-propan-2-ylheptane (PubChem CID 155697684) has the molecular formula C48H90 and a molecular weight of 667.25 g/mol. Its IUPAC name is ethane;ethene;3-ethyl-1,2-dimethyl-4-propylbenzene;2-methylbut-1-ene;2-methylprop-1-ene;2-methylpropylbenzene;4-propan-2-ylheptane.

Molecular Properties

Compound Nameethane;ethene;3-ethyl-1,2-dimethyl-4-propylbenzene;2-methylbut-1-ene;2-methylprop-1-ene;2-methylpropylbenzene;4-propan-2-ylheptane
PubChem CID155697684
Molecular FormulaC48H90
Molecular Weight667.25 g/mol
Exact Mass666.70
IUPAC Nameethane;ethene;3-ethyl-1,2-dimethyl-4-propylbenzene;2-methylbut-1-ene;2-methylprop-1-ene;2-methylpropylbenzene;4-propan-2-ylheptane
SMILESC=C.C=C(C)C.C=C(C)CC.CC.CC.CC(C)Cc1ccccc1.CCCC(CCC)C(C)C.CCCc1ccc(C)c(C)c1CC
InChIInChI=1S/C13H20.C10H14.C10H22.C5H10.C4H8.2C2H6.C2H4/c1-5-7-12-9-8-10(3)11(4)13(12)6-2;1-9(2)8-10-6-4-3-5-7-10;1-5-7-10(8-6-2)9(3)4;1-4-5(2)3;1-4(2)3;3*1-2/h8-9H,5-7H2,1-4H3;3-7,9H,8H2,1-2H3;9-10H,5-8H2,1-4H3;2,4H2,1,3H3;1H2,2-3H3;2*1-2H3;1-2H2
InChIKeyJOOPLTDVUHLOCZ-UHFFFAOYSA-N
XLogP16.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.25
LogP ≤ 516.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-diethyl-2-methyl-4-propylbenzene;ethane;1-methyl-2-(2-methylpropyl)benzene;propan-2-ylidenecyclohexane
CID 155697587
ethane;2-methylpropylbenzene
CID 162200929
but-1-ene;ethane;3-ethyl-2,5-dimethylhept-1-ene;3-ethyl-1,2-dimethyl-4-propylbenzene;(E)-3-methyloct-3-ene
CID 155697632
2-ethyl-3-methyl-1,4-dipropylbenzene
CID 155697581
1,2-diethyl-3,4-dimethylbenzene
CID 590292
1,2-dimethyl-3-prop-1-en-2-ylsulfanyl-4-propylbenzene
CID 143732231
1-(1-phenylpropan-2-yl)-2-propylbenzene
CID 18968363
methane;2-methylpropylbenzene;pentane
CID 162015938
ethane;(2-ethyl-3-methylbutyl)benzene
CID 166139706
6-methyl-2-(3-methylbut-3-enyl)-3-propylaniline
CID 155697680
1-(2-methylpropyl)-4-(2-phenylethyl)benzene
CID 56625667
1-deuterio-2-(2-methylpropyl)benzene
CID 18666415

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;3-ethyl-1,2-dimethyl-4-propylbenzene;2-methylbut-1-ene;2-methylprop-1-ene;2-methylpropylbenzene;4-propan-2-ylheptane?
The IUPAC name of ethane;ethene;3-ethyl-1,2-dimethyl-4-propylbenzene;2-methylbut-1-ene;2-methylprop-1-ene;2-methylpropylbenzene;4-propan-2-ylheptane (CID 155697684) is ethane;ethene;3-ethyl-1,2-dimethyl-4-propylbenzene;2-methylbut-1-ene;2-methylprop-1-ene;2-methylpropylbenzene;4-propan-2-ylheptane.
What is the SMILES notation for ethane;ethene;3-ethyl-1,2-dimethyl-4-propylbenzene;2-methylbut-1-ene;2-methylprop-1-ene;2-methylpropylbenzene;4-propan-2-ylheptane?
The canonical SMILES for ethane;ethene;3-ethyl-1,2-dimethyl-4-propylbenzene;2-methylbut-1-ene;2-methylprop-1-ene;2-methylpropylbenzene;4-propan-2-ylheptane is C=C.C=C(C)C.C=C(C)CC.CC.CC.CC(C)Cc1ccccc1.CCCC(CCC)C(C)C.CCCc1ccc(C)c(C)c1CC.
What is the InChIKey of ethane;ethene;3-ethyl-1,2-dimethyl-4-propylbenzene;2-methylbut-1-ene;2-methylprop-1-ene;2-methylpropylbenzene;4-propan-2-ylheptane?
The InChIKey is JOOPLTDVUHLOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20.C10H14.C10H22.C5H10.C4H8.2C2H6.C2H4/c1-5-7-12-9-8-10(3)11(4)13(12)6-2;1-9(2)8-10-6-4-3-5-7-10;1-5-7-10(8-6-2)9(3)4;1-4-5(2)3;1-4(2)3;3*1-2/h8-9H,5-7H2,1-4H3;3-7,9H,8H2,1-2H3;9-10H,5-8H2,1-4H3;2,4H2,1,3H3;1H2,2-3H3;2*1-2H3;1-2H2.
What are the key properties of ethane;ethene;3-ethyl-1,2-dimethyl-4-propylbenzene;2-methylbut-1-ene;2-methylprop-1-ene;2-methylpropylbenzene;4-propan-2-ylheptane?
ethane;ethene;3-ethyl-1,2-dimethyl-4-propylbenzene;2-methylbut-1-ene;2-methylprop-1-ene;2-methylpropylbenzene;4-propan-2-ylheptane has a molecular weight of 667.25 g/mol, XLogP of 16.97, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;3-ethyl-1,2-dimethyl-4-propylbenzene;2-methylbut-1-ene;2-methylprop-1-ene;2-methylpropylbenzene;4-propan-2-ylheptane is sourced from PubChem (CID 155697684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).