buta-1,3-diene;(Z)-but-2-ene;ethane;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene

C27H40O2 — CID 144595651

IUPACbuta-1,3-diene;(Z)-but-2-ene;ethane;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene
SMILESC/C=C\C.C=CC=C.CC.COc1ccc(C(C)(C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H20O2.C4H8.C4H6.C2H6/c1-17(2,13-5-9-15(18-3)10-6-13)14-7-11-16(19-4)12-8-14;2*1-3-4-2;1-2/h5-12H,1-4H3;3-4H,1-2H3;3-4H,1-2H2;1-2H3/b;4-3-;;
InChIKeyDNWITSCUDRIVIE-MECAPONASA-N
MW396.62 g/mol
LogP8.00
Rot. Bonds5

About buta-1,3-diene;(Z)-but-2-ene;ethane;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene

buta-1,3-diene;(Z)-but-2-ene;ethane;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene (PubChem CID 144595651) has the molecular formula C27H40O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is buta-1,3-diene;(Z)-but-2-ene;ethane;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene.

Molecular Properties

Compound Namebuta-1,3-diene;(Z)-but-2-ene;ethane;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene
PubChem CID144595651
Molecular FormulaC27H40O2
Molecular Weight396.62 g/mol
Exact Mass396.30
IUPAC Namebuta-1,3-diene;(Z)-but-2-ene;ethane;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene
SMILESC/C=C\C.C=CC=C.CC.COc1ccc(C(C)(C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H20O2.C4H8.C4H6.C2H6/c1-17(2,13-5-9-15(18-3)10-6-13)14-7-11-16(19-4)12-8-14;2*1-3-4-2;1-2/h5-12H,1-4H3;3-4H,1-2H3;3-4H,1-2H2;1-2H3/b;4-3-;;
InChIKeyDNWITSCUDRIVIE-MECAPONASA-N
XLogP8.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methanidyloxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;yttrium
CID 59043103
1-methoxy-4-[1-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-1-(4-methylphenyl)ethyl]benzene
CID 118446717
[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy] hypoiodite
CID 118398991
1-methoxy-4-[4-(2-phenylpropan-2-yl)phenoxy]benzene
CID 175430407
1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;terephthalic acid
CID 22421309
ethane;methane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 159845877
1-methoxy-4-[2-[4-(1-methylsulfanylethoxy)phenyl]propan-2-yl]benzene
CID 91261383
ethane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] ethaneperoxoate
CID 91574061
1-but-3-enoxy-4-[2-(4-but-3-enoxyphenyl)propan-2-yl]benzene
CID 59168492
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
methanol;1-methoxy-4-[2-(4-propan-2-ylphenyl)propan-2-yl]benzene
CID 144743530
(Z)-but-2-ene;1-methoxy-4-methylbenzene
CID 143799535

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;(Z)-but-2-ene;ethane;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene?
The IUPAC name of buta-1,3-diene;(Z)-but-2-ene;ethane;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene (CID 144595651) is buta-1,3-diene;(Z)-but-2-ene;ethane;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene.
What is the SMILES notation for buta-1,3-diene;(Z)-but-2-ene;ethane;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene?
The canonical SMILES for buta-1,3-diene;(Z)-but-2-ene;ethane;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene is C/C=C\C.C=CC=C.CC.COc1ccc(C(C)(C)c2ccc(OC)cc2)cc1.
What is the InChIKey of buta-1,3-diene;(Z)-but-2-ene;ethane;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene?
The InChIKey is DNWITSCUDRIVIE-MECAPONASA-N. The full InChI is InChI=1S/C17H20O2.C4H8.C4H6.C2H6/c1-17(2,13-5-9-15(18-3)10-6-13)14-7-11-16(19-4)12-8-14;2*1-3-4-2;1-2/h5-12H,1-4H3;3-4H,1-2H3;3-4H,1-2H2;1-2H3/b;4-3-;;.
What are the key properties of buta-1,3-diene;(Z)-but-2-ene;ethane;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene?
buta-1,3-diene;(Z)-but-2-ene;ethane;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene has a molecular weight of 396.62 g/mol, XLogP of 8.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;(Z)-but-2-ene;ethane;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene is sourced from PubChem (CID 144595651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).