ethane;ethene;4-ethylheptane;1-methyl-4-[(5-methyl-2-pent-1-en-2-ylphenyl)methyl]-2-[(Z)-prop-1-enyl]benzene;2-methylprop-1-ene

C40H66 — CID 178112805

IUPACethane;ethene;4-ethylheptane;1-methyl-4-[(5-methyl-2-pent-1-en-2-ylphenyl)methyl]-2-[(Z)-prop-1-enyl]benzene;2-methylprop-1-ene
SMILESC=C.C=C(C)C.C=C(CCC)c1ccc(C)cc1Cc1ccc(C)c(/C=C\C)c1.CC.CCCC(CC)CCC
InChIInChI=1S/C23H28.C9H20.C4H8.C2H6.C2H4/c1-6-8-19(5)23-13-10-17(3)14-22(23)16-20-12-11-18(4)21(15-20)9-7-2;1-4-7-9(6-3)8-5-2;1-4(2)3;2*1-2/h7,9-15H,5-6,8,16H2,1-4H3;9H,4-8H2,1-3H3;1H2,2-3H3;1-2H3;1-2H2/b9-7-;;;;
InChIKeyZJRWFEKEVRUKIN-DQKCHYPWSA-N
MW546.97 g/mol
LogP13.76
Rot. Bonds11

About ethane;ethene;4-ethylheptane;1-methyl-4-[(5-methyl-2-pent-1-en-2-ylphenyl)methyl]-2-[(Z)-prop-1-enyl]benzene;2-methylprop-1-ene

ethane;ethene;4-ethylheptane;1-methyl-4-[(5-methyl-2-pent-1-en-2-ylphenyl)methyl]-2-[(Z)-prop-1-enyl]benzene;2-methylprop-1-ene (PubChem CID 178112805) has the molecular formula C40H66 and a molecular weight of 546.97 g/mol. Its IUPAC name is ethane;ethene;4-ethylheptane;1-methyl-4-[(5-methyl-2-pent-1-en-2-ylphenyl)methyl]-2-[(Z)-prop-1-enyl]benzene;2-methylprop-1-ene.

Molecular Properties

Compound Nameethane;ethene;4-ethylheptane;1-methyl-4-[(5-methyl-2-pent-1-en-2-ylphenyl)methyl]-2-[(Z)-prop-1-enyl]benzene;2-methylprop-1-ene
PubChem CID178112805
Molecular FormulaC40H66
Molecular Weight546.97 g/mol
Exact Mass546.52
IUPAC Nameethane;ethene;4-ethylheptane;1-methyl-4-[(5-methyl-2-pent-1-en-2-ylphenyl)methyl]-2-[(Z)-prop-1-enyl]benzene;2-methylprop-1-ene
SMILESC=C.C=C(C)C.C=C(CCC)c1ccc(C)cc1Cc1ccc(C)c(/C=C\C)c1.CC.CCCC(CC)CCC
InChIInChI=1S/C23H28.C9H20.C4H8.C2H6.C2H4/c1-6-8-19(5)23-13-10-17(3)14-22(23)16-20-12-11-18(4)21(15-20)9-7-2;1-4-7-9(6-3)8-5-2;1-4(2)3;2*1-2/h7,9-15H,5-6,8,16H2,1-4H3;9H,4-8H2,1-3H3;1H2,2-3H3;1-2H3;1-2H2/b9-7-;;;;
InChIKeyZJRWFEKEVRUKIN-DQKCHYPWSA-N
XLogP13.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.97
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze ethane;ethene;4-ethylheptane;1-methyl-4-[(5-methyl-2-pent-1-en-2-ylphenyl)methyl]-2-[(Z)-prop-1-enyl]benzene;2-methylprop-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-dimethyl-2-prop-1-en-2-ylbenzene;ethane;3-ethylpentane;2-methylprop-1-ene;propane;1,2-xylene
CID 171512007
acetylene;1,3-dimethyl-5-(2-methylprop-2-enyl)benzene;ethane;3-ethylhexane;2-methylbut-1-ene;prop-1-ene
CID 156738034
ethane;methyl-[[4-methyl-3-[(Z)-prop-1-enyl]phenyl]methyl]phosphane
CID 142289400
2-methylprop-1-ene;1-methyl-2-[(Z)-prop-1-enyl]benzene
CID 144743897
2,3-dimethylbut-2-ene;ethane;4-ethyl-1,2-dimethylbenzene;4-ethylheptane;pentane
CID 143278928
(E)-1-(2,5-dimethylphenyl)-5-phenylpent-1-en-3-ol
CID 155664993
2-butyl-1,4-dimethylbenzene;ethane;ethene
CID 177226937
2-[4-[3-(2,4-dimethylphenyl)but-3-enyl]phenyl]-3-N-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]but-3-ene-1,3-diamine
CID 153381537
1,4-dimethyl-2-(3-phenylbut-3-enyl)benzene;ethane
CID 142406851
ethane;2-methylbuta-1,3-diene;4-methylheptane;1-methyl-2-[(Z)-prop-1-enyl]benzene;prop-1-ene;2,3,4-trimethylpenta-1,3-diene
CID 145312488
ethane;1-ethyl-4-[(Z)-3-ethyl-5-prop-1-en-2-ylhept-5-enyl]-2-methylbenzene;2-methylprop-1-ene
CID 167475125
1-[4-methyl-2-[(Z)-prop-1-enyl]phenyl]ethanethione
CID 144945000

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;4-ethylheptane;1-methyl-4-[(5-methyl-2-pent-1-en-2-ylphenyl)methyl]-2-[(Z)-prop-1-enyl]benzene;2-methylprop-1-ene?
The IUPAC name of ethane;ethene;4-ethylheptane;1-methyl-4-[(5-methyl-2-pent-1-en-2-ylphenyl)methyl]-2-[(Z)-prop-1-enyl]benzene;2-methylprop-1-ene (CID 178112805) is ethane;ethene;4-ethylheptane;1-methyl-4-[(5-methyl-2-pent-1-en-2-ylphenyl)methyl]-2-[(Z)-prop-1-enyl]benzene;2-methylprop-1-ene.
What is the SMILES notation for ethane;ethene;4-ethylheptane;1-methyl-4-[(5-methyl-2-pent-1-en-2-ylphenyl)methyl]-2-[(Z)-prop-1-enyl]benzene;2-methylprop-1-ene?
The canonical SMILES for ethane;ethene;4-ethylheptane;1-methyl-4-[(5-methyl-2-pent-1-en-2-ylphenyl)methyl]-2-[(Z)-prop-1-enyl]benzene;2-methylprop-1-ene is C=C.C=C(C)C.C=C(CCC)c1ccc(C)cc1Cc1ccc(C)c(/C=C\C)c1.CC.CCCC(CC)CCC.
What is the InChIKey of ethane;ethene;4-ethylheptane;1-methyl-4-[(5-methyl-2-pent-1-en-2-ylphenyl)methyl]-2-[(Z)-prop-1-enyl]benzene;2-methylprop-1-ene?
The InChIKey is ZJRWFEKEVRUKIN-DQKCHYPWSA-N. The full InChI is InChI=1S/C23H28.C9H20.C4H8.C2H6.C2H4/c1-6-8-19(5)23-13-10-17(3)14-22(23)16-20-12-11-18(4)21(15-20)9-7-2;1-4-7-9(6-3)8-5-2;1-4(2)3;2*1-2/h7,9-15H,5-6,8,16H2,1-4H3;9H,4-8H2,1-3H3;1H2,2-3H3;1-2H3;1-2H2/b9-7-;;;;.
What are the key properties of ethane;ethene;4-ethylheptane;1-methyl-4-[(5-methyl-2-pent-1-en-2-ylphenyl)methyl]-2-[(Z)-prop-1-enyl]benzene;2-methylprop-1-ene?
ethane;ethene;4-ethylheptane;1-methyl-4-[(5-methyl-2-pent-1-en-2-ylphenyl)methyl]-2-[(Z)-prop-1-enyl]benzene;2-methylprop-1-ene has a molecular weight of 546.97 g/mol, XLogP of 13.76, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;4-ethylheptane;1-methyl-4-[(5-methyl-2-pent-1-en-2-ylphenyl)methyl]-2-[(Z)-prop-1-enyl]benzene;2-methylprop-1-ene is sourced from PubChem (CID 178112805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).