butylbenzene;ethane;1-methyl-3-phenylmethoxy-5-prop-1-en-2-ylbenzene;(3Z,5E)-2-methyl-5-prop-1-en-2-ylhepta-1,3,5-triene

C40H54O — CID 142213545

IUPACbutylbenzene;ethane;1-methyl-3-phenylmethoxy-5-prop-1-en-2-ylbenzene;(3Z,5E)-2-methyl-5-prop-1-en-2-ylhepta-1,3,5-triene
SMILESC=C(C)/C=C\C(=C/C)C(=C)C.C=C(C)c1cc(C)cc(OCc2ccccc2)c1.CC.CCCCc1ccccc1
InChIInChI=1S/C17H18O.C11H16.C10H14.C2H6/c1-13(2)16-9-14(3)10-17(11-16)18-12-15-7-5-4-6-8-15;1-6-11(10(4)5)8-7-9(2)3;1-2-3-7-10-8-5-4-6-9-10;1-2/h4-11H,1,12H2,2-3H3;6-8H,2,4H2,1,3,5H3;4-6,8-9H,2-3,7H2,1H3;1-2H3/b;8-7-,11-6+;;
InChIKeyOJVRRVBZOMSCNM-DVUFKTPZSA-N
MW550.87 g/mol
LogP12.30
Rot. Bonds10

About butylbenzene;ethane;1-methyl-3-phenylmethoxy-5-prop-1-en-2-ylbenzene;(3Z,5E)-2-methyl-5-prop-1-en-2-ylhepta-1,3,5-triene

butylbenzene;ethane;1-methyl-3-phenylmethoxy-5-prop-1-en-2-ylbenzene;(3Z,5E)-2-methyl-5-prop-1-en-2-ylhepta-1,3,5-triene (PubChem CID 142213545) has the molecular formula C40H54O and a molecular weight of 550.87 g/mol. Its IUPAC name is butylbenzene;ethane;1-methyl-3-phenylmethoxy-5-prop-1-en-2-ylbenzene;(3Z,5E)-2-methyl-5-prop-1-en-2-ylhepta-1,3,5-triene.

Molecular Properties

Compound Namebutylbenzene;ethane;1-methyl-3-phenylmethoxy-5-prop-1-en-2-ylbenzene;(3Z,5E)-2-methyl-5-prop-1-en-2-ylhepta-1,3,5-triene
PubChem CID142213545
Molecular FormulaC40H54O
Molecular Weight550.87 g/mol
Exact Mass550.42
IUPAC Namebutylbenzene;ethane;1-methyl-3-phenylmethoxy-5-prop-1-en-2-ylbenzene;(3Z,5E)-2-methyl-5-prop-1-en-2-ylhepta-1,3,5-triene
SMILESC=C(C)/C=C\C(=C/C)C(=C)C.C=C(C)c1cc(C)cc(OCc2ccccc2)c1.CC.CCCCc1ccccc1
InChIInChI=1S/C17H18O.C11H16.C10H14.C2H6/c1-13(2)16-9-14(3)10-17(11-16)18-12-15-7-5-4-6-8-15;1-6-11(10(4)5)8-7-9(2)3;1-2-3-7-10-8-5-4-6-9-10;1-2/h4-11H,1,12H2,2-3H3;6-8H,2,4H2,1,3,5H3;4-6,8-9H,2-3,7H2,1H3;1-2H3/b;8-7-,11-6+;;
InChIKeyOJVRRVBZOMSCNM-DVUFKTPZSA-N
XLogP12.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.87
LogP ≤ 512.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze butylbenzene;ethane;1-methyl-3-phenylmethoxy-5-prop-1-en-2-ylbenzene;(3Z,5E)-2-methyl-5-prop-1-en-2-ylhepta-1,3,5-triene 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

1,3-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzene;(3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;3-hydroxy-3-methylbutan-2-one
CID 142213438
1-(3-methyl-5-phenylmethoxyphenyl)ethanone
CID 67988335
1,3-bis[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]-5-methylbenzene
CID 102395902
1-(3-methylbut-3-enyl)-4-phenylmethoxybenzene
CID 146002662
3-[(4-butylphenyl)methoxy]benzoic acid
CID 66912959
phenoxymethylbenzene;tetradecane
CID 175006528
3-methyl-5-[(3-methyl-5-prop-1-en-2-ylphenyl)methoxy]benzaldehyde
CID 144776762
1-[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]-3-[[3-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-5-[[3-[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-[(3-methyl-5-phenylmethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]-5-(bromomethyl)benzene
CID 58661558
1-(3-methoxypropoxy)-3-methyl-5-phenylmethoxybenzene
CID 59224132
1-(bromomethyl)-3-decoxy-5-phenylmethoxybenzene
CID 101207544
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
2,2-dichloro-1-(3-methyl-5-phenylmethoxyphenyl)ethanol
CID 164893153

Frequently Asked Questions

What is the IUPAC name of butylbenzene;ethane;1-methyl-3-phenylmethoxy-5-prop-1-en-2-ylbenzene;(3Z,5E)-2-methyl-5-prop-1-en-2-ylhepta-1,3,5-triene?
The IUPAC name of butylbenzene;ethane;1-methyl-3-phenylmethoxy-5-prop-1-en-2-ylbenzene;(3Z,5E)-2-methyl-5-prop-1-en-2-ylhepta-1,3,5-triene (CID 142213545) is butylbenzene;ethane;1-methyl-3-phenylmethoxy-5-prop-1-en-2-ylbenzene;(3Z,5E)-2-methyl-5-prop-1-en-2-ylhepta-1,3,5-triene.
What is the SMILES notation for butylbenzene;ethane;1-methyl-3-phenylmethoxy-5-prop-1-en-2-ylbenzene;(3Z,5E)-2-methyl-5-prop-1-en-2-ylhepta-1,3,5-triene?
The canonical SMILES for butylbenzene;ethane;1-methyl-3-phenylmethoxy-5-prop-1-en-2-ylbenzene;(3Z,5E)-2-methyl-5-prop-1-en-2-ylhepta-1,3,5-triene is C=C(C)/C=C\C(=C/C)C(=C)C.C=C(C)c1cc(C)cc(OCc2ccccc2)c1.CC.CCCCc1ccccc1.
What is the InChIKey of butylbenzene;ethane;1-methyl-3-phenylmethoxy-5-prop-1-en-2-ylbenzene;(3Z,5E)-2-methyl-5-prop-1-en-2-ylhepta-1,3,5-triene?
The InChIKey is OJVRRVBZOMSCNM-DVUFKTPZSA-N. The full InChI is InChI=1S/C17H18O.C11H16.C10H14.C2H6/c1-13(2)16-9-14(3)10-17(11-16)18-12-15-7-5-4-6-8-15;1-6-11(10(4)5)8-7-9(2)3;1-2-3-7-10-8-5-4-6-9-10;1-2/h4-11H,1,12H2,2-3H3;6-8H,2,4H2,1,3,5H3;4-6,8-9H,2-3,7H2,1H3;1-2H3/b;8-7-,11-6+;;.
What are the key properties of butylbenzene;ethane;1-methyl-3-phenylmethoxy-5-prop-1-en-2-ylbenzene;(3Z,5E)-2-methyl-5-prop-1-en-2-ylhepta-1,3,5-triene?
butylbenzene;ethane;1-methyl-3-phenylmethoxy-5-prop-1-en-2-ylbenzene;(3Z,5E)-2-methyl-5-prop-1-en-2-ylhepta-1,3,5-triene has a molecular weight of 550.87 g/mol, XLogP of 12.30, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butylbenzene;ethane;1-methyl-3-phenylmethoxy-5-prop-1-en-2-ylbenzene;(3Z,5E)-2-methyl-5-prop-1-en-2-ylhepta-1,3,5-triene is sourced from PubChem (CID 142213545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).