2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene;1-methoxy-2-propan-2-ylbenzene

C31H38O — CID 153369353

IUPAC2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene;1-methoxy-2-propan-2-ylbenzene
SMILESC=C/C=C\C1=C(C)c2cccc(C)c2C1(C)C(=C)/C=C\C.COc1ccccc1C(C)C
InChIInChI=1S/C21H24.C10H14O/c1-7-9-14-19-17(5)18-13-10-12-15(3)20(18)21(19,6)16(4)11-8-2;1-8(2)9-6-4-5-7-10(9)11-3/h7-14H,1,4H2,2-3,5-6H3;4-8H,1-3H3/b11-8-,14-9-;
InChIKeyITUPKTQDOAICEG-ZJSFUJNXSA-N
MW426.64 g/mol
LogP8.73
Rot. Bonds6

About 2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene;1-methoxy-2-propan-2-ylbenzene

2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene;1-methoxy-2-propan-2-ylbenzene (PubChem CID 153369353) has the molecular formula C31H38O and a molecular weight of 426.64 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene;1-methoxy-2-propan-2-ylbenzene.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene;1-methoxy-2-propan-2-ylbenzene
PubChem CID153369353
Molecular FormulaC31H38O
Molecular Weight426.64 g/mol
Exact Mass426.29
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene;1-methoxy-2-propan-2-ylbenzene
SMILESC=C/C=C\C1=C(C)c2cccc(C)c2C1(C)C(=C)/C=C\C.COc1ccccc1C(C)C
InChIInChI=1S/C21H24.C10H14O/c1-7-9-14-19-17(5)18-13-10-12-15(3)20(18)21(19,6)16(4)11-8-2;1-8(2)9-6-4-5-7-10(9)11-3/h7-14H,1,4H2,2-3,5-6H3;4-8H,1-3H3/b11-8-,14-9-;
InChIKeyITUPKTQDOAICEG-ZJSFUJNXSA-N
XLogP8.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene
CID 153369354
2-[(1Z)-buta-1,3-dienyl]-1-methyl-3-propan-2-ylbenzene;ethane
CID 142171523
ethane;1-methoxy-2-propan-2-ylbenzene
CID 144548142
ethane;1-methoxy-2-propan-2-ylbenzene
CID 142030907
2'-[(1Z)-buta-1,3-dienyl]-3'-methylspiro[fluorene-9,1'-indene]
CID 154561467
1-propan-2-yl-2-prop-1-en-2-yloxybenzene
CID 22935766
3-methoxy-2-(2-methylphenyl)phenol
CID 122691974
2-[(1Z)-buta-1,3-dienyl]-2'-ethenyl-3-methyl-3'-[(Z)-prop-1-enyl]-1,1'-spirobi[indene]
CID 142597844
[2-(2-methylphenyl)-6-propan-2-ylphenyl] (2-propan-2-ylphenyl) hydrogen phosphate
CID 141150227
1-(2,6-dimethoxyphenyl)-2,4-dimethyl-5-propan-2-ylbenzene
CID 102444217
buta-1,3-diene;(E)-3,4-dimethylpent-2-ene;[2-[2-[hydroxy-(2-propan-2-ylphenoxy)phosphanyl]oxyphenyl]phenyl] bis(2-propan-2-ylphenyl) phosphite
CID 142925486
[cyano-(2-methoxyphenyl)methyl] 2-methylbenzoate
CID 135018920

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene;1-methoxy-2-propan-2-ylbenzene?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene;1-methoxy-2-propan-2-ylbenzene (CID 153369353) is 2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene;1-methoxy-2-propan-2-ylbenzene.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene;1-methoxy-2-propan-2-ylbenzene?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene;1-methoxy-2-propan-2-ylbenzene is C=C/C=C\C1=C(C)c2cccc(C)c2C1(C)C(=C)/C=C\C.COc1ccccc1C(C)C.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene;1-methoxy-2-propan-2-ylbenzene?
The InChIKey is ITUPKTQDOAICEG-ZJSFUJNXSA-N. The full InChI is InChI=1S/C21H24.C10H14O/c1-7-9-14-19-17(5)18-13-10-12-15(3)20(18)21(19,6)16(4)11-8-2;1-8(2)9-6-4-5-7-10(9)11-3/h7-14H,1,4H2,2-3,5-6H3;4-8H,1-3H3/b11-8-,14-9-;.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene;1-methoxy-2-propan-2-ylbenzene?
2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene;1-methoxy-2-propan-2-ylbenzene has a molecular weight of 426.64 g/mol, XLogP of 8.73, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene;1-methoxy-2-propan-2-ylbenzene is sourced from PubChem (CID 153369353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).