2-ethyl-1-methyl-3-prop-1-en-2-ylbenzene;heptane;1-methyl-4-[1-(4-methylphenyl)-2-propylpent-1-enyl]benzene;2-methyloct-1-ene;2,3,6-trimethylhepta-1,6-diene

C60H96 — CID 142510801

IUPAC2-ethyl-1-methyl-3-prop-1-en-2-ylbenzene;heptane;1-methyl-4-[1-(4-methylphenyl)-2-propylpent-1-enyl]benzene;2-methyloct-1-ene;2,3,6-trimethylhepta-1,6-diene
SMILESC=C(C)CCC(C)C(=C)C.C=C(C)CCCCCC.C=C(C)c1cccc(C)c1CC.CCCC(CCC)=C(c1ccc(C)cc1)c1ccc(C)cc1.CCCCCCC
InChIInChI=1S/C22H28.C12H16.C10H18.C9H18.C7H16/c1-5-7-19(8-6-2)22(20-13-9-17(3)10-14-20)21-15-11-18(4)12-16-21;1-5-11-10(4)7-6-8-12(11)9(2)3;1-8(2)6-7-10(5)9(3)4;1-4-5-6-7-8-9(2)3;1-3-5-7-6-4-2/h9-16H,5-8H2,1-4H3;6-8H,2,5H2,1,3-4H3;10H,1,3,6-7H2,2,4-5H3;2,4-8H2,1,3H3;3-7H2,1-2H3
InChIKeyPTMGRYMUAKXPNE-UHFFFAOYSA-N
MW817.43 g/mol
LogP20.36
Rot. Bonds21

About 2-ethyl-1-methyl-3-prop-1-en-2-ylbenzene;heptane;1-methyl-4-[1-(4-methylphenyl)-2-propylpent-1-enyl]benzene;2-methyloct-1-ene;2,3,6-trimethylhepta-1,6-diene

2-ethyl-1-methyl-3-prop-1-en-2-ylbenzene;heptane;1-methyl-4-[1-(4-methylphenyl)-2-propylpent-1-enyl]benzene;2-methyloct-1-ene;2,3,6-trimethylhepta-1,6-diene (PubChem CID 142510801) has the molecular formula C60H96 and a molecular weight of 817.43 g/mol. Its IUPAC name is 2-ethyl-1-methyl-3-prop-1-en-2-ylbenzene;heptane;1-methyl-4-[1-(4-methylphenyl)-2-propylpent-1-enyl]benzene;2-methyloct-1-ene;2,3,6-trimethylhepta-1,6-diene.

Molecular Properties

Compound Name2-ethyl-1-methyl-3-prop-1-en-2-ylbenzene;heptane;1-methyl-4-[1-(4-methylphenyl)-2-propylpent-1-enyl]benzene;2-methyloct-1-ene;2,3,6-trimethylhepta-1,6-diene
PubChem CID142510801
Molecular FormulaC60H96
Molecular Weight817.43 g/mol
Exact Mass816.75
IUPAC Name2-ethyl-1-methyl-3-prop-1-en-2-ylbenzene;heptane;1-methyl-4-[1-(4-methylphenyl)-2-propylpent-1-enyl]benzene;2-methyloct-1-ene;2,3,6-trimethylhepta-1,6-diene
SMILESC=C(C)CCC(C)C(=C)C.C=C(C)CCCCCC.C=C(C)c1cccc(C)c1CC.CCCC(CCC)=C(c1ccc(C)cc1)c1ccc(C)cc1.CCCCCCC
InChIInChI=1S/C22H28.C12H16.C10H18.C9H18.C7H16/c1-5-7-19(8-6-2)22(20-13-9-17(3)10-14-20)21-15-11-18(4)12-16-21;1-5-11-10(4)7-6-8-12(11)9(2)3;1-8(2)6-7-10(5)9(3)4;1-4-5-6-7-8-9(2)3;1-3-5-7-6-4-2/h9-16H,5-8H2,1-4H3;6-8H,2,5H2,1,3-4H3;10H,1,3,6-7H2,2,4-5H3;2,4-8H2,1,3H3;3-7H2,1-2H3
InChIKeyPTMGRYMUAKXPNE-UHFFFAOYSA-N
XLogP20.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.43
LogP ≤ 520.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethylhept-6-en-2-one;ethane;1-(2-ethyl-3-methylphenyl)ethanone
CID 171802070
1-methyl-4-[5-methyl-1-(4-methylphenyl)-2-propylhex-1-enyl]benzene
CID 142510779
2,5-dimethylhex-1-ene;ethane;1-hex-1-en-2-yl-4-methylbenzene
CID 143117352
1-dec-1-en-2-yl-4-methylbenzene
CID 3805374
(3S)-2,6-dimethyl-N-[1-(4-methylphenyl)ethenyl]hepta-1,6-dien-3-amine
CID 170007341
1-methyl-4-(7-methylocta-1,7-dien-2-yl)benzene
CID 143865907
2-methyltetradec-1-ene
CID 521375
butane;ethane;2-[1-(2-methylphenyl)ethenyl]benzenethiol;1-methyl-4-prop-1-en-2-ylbenzene
CID 143817650
2,11-dimethylnonadec-1-ene
CID 123484198
2,10,11-trimethylicos-1-ene
CID 123857380
ethane;2-methyloct-1-ene
CID 143077596
2,3-dimethyldodec-1-ene;ethane;ethene
CID 144958915

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-methyl-3-prop-1-en-2-ylbenzene;heptane;1-methyl-4-[1-(4-methylphenyl)-2-propylpent-1-enyl]benzene;2-methyloct-1-ene;2,3,6-trimethylhepta-1,6-diene?
The IUPAC name of 2-ethyl-1-methyl-3-prop-1-en-2-ylbenzene;heptane;1-methyl-4-[1-(4-methylphenyl)-2-propylpent-1-enyl]benzene;2-methyloct-1-ene;2,3,6-trimethylhepta-1,6-diene (CID 142510801) is 2-ethyl-1-methyl-3-prop-1-en-2-ylbenzene;heptane;1-methyl-4-[1-(4-methylphenyl)-2-propylpent-1-enyl]benzene;2-methyloct-1-ene;2,3,6-trimethylhepta-1,6-diene.
What is the SMILES notation for 2-ethyl-1-methyl-3-prop-1-en-2-ylbenzene;heptane;1-methyl-4-[1-(4-methylphenyl)-2-propylpent-1-enyl]benzene;2-methyloct-1-ene;2,3,6-trimethylhepta-1,6-diene?
The canonical SMILES for 2-ethyl-1-methyl-3-prop-1-en-2-ylbenzene;heptane;1-methyl-4-[1-(4-methylphenyl)-2-propylpent-1-enyl]benzene;2-methyloct-1-ene;2,3,6-trimethylhepta-1,6-diene is C=C(C)CCC(C)C(=C)C.C=C(C)CCCCCC.C=C(C)c1cccc(C)c1CC.CCCC(CCC)=C(c1ccc(C)cc1)c1ccc(C)cc1.CCCCCCC.
What is the InChIKey of 2-ethyl-1-methyl-3-prop-1-en-2-ylbenzene;heptane;1-methyl-4-[1-(4-methylphenyl)-2-propylpent-1-enyl]benzene;2-methyloct-1-ene;2,3,6-trimethylhepta-1,6-diene?
The InChIKey is PTMGRYMUAKXPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28.C12H16.C10H18.C9H18.C7H16/c1-5-7-19(8-6-2)22(20-13-9-17(3)10-14-20)21-15-11-18(4)12-16-21;1-5-11-10(4)7-6-8-12(11)9(2)3;1-8(2)6-7-10(5)9(3)4;1-4-5-6-7-8-9(2)3;1-3-5-7-6-4-2/h9-16H,5-8H2,1-4H3;6-8H,2,5H2,1,3-4H3;10H,1,3,6-7H2,2,4-5H3;2,4-8H2,1,3H3;3-7H2,1-2H3.
What are the key properties of 2-ethyl-1-methyl-3-prop-1-en-2-ylbenzene;heptane;1-methyl-4-[1-(4-methylphenyl)-2-propylpent-1-enyl]benzene;2-methyloct-1-ene;2,3,6-trimethylhepta-1,6-diene?
2-ethyl-1-methyl-3-prop-1-en-2-ylbenzene;heptane;1-methyl-4-[1-(4-methylphenyl)-2-propylpent-1-enyl]benzene;2-methyloct-1-ene;2,3,6-trimethylhepta-1,6-diene has a molecular weight of 817.43 g/mol, XLogP of 20.36, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-methyl-3-prop-1-en-2-ylbenzene;heptane;1-methyl-4-[1-(4-methylphenyl)-2-propylpent-1-enyl]benzene;2-methyloct-1-ene;2,3,6-trimethylhepta-1,6-diene is sourced from PubChem (CID 142510801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).