1-[1-[(2E,4Z)-4-methyl-3-[(Z)-prop-1-enyl]hepta-2,4-dien-2-yl]oxypropyl]cyclohepta-1,3,5-triene

C21H30O — CID 143528704

IUPAC1-[1-[(2E,4Z)-4-methyl-3-[(Z)-prop-1-enyl]hepta-2,4-dien-2-yl]oxypropyl]cyclohepta-1,3,5-triene
SMILESC/C=C\C(\C(C)=C/CC)=C(\C)OC(CC)C1=CC=CC=CC1
InChIInChI=1S/C21H30O/c1-6-13-17(4)20(14-7-2)18(5)22-21(8-3)19-15-11-9-10-12-16-19/h7,9-15,21H,6,8,16H2,1-5H3/b14-7-,17-13-,20-18+
InChIKeyUPQZOCCGDFFUSK-NKKUVBMWSA-N
MW298.47 g/mol
LogP6.43
Rot. Bonds7

About 1-[1-[(2E,4Z)-4-methyl-3-[(Z)-prop-1-enyl]hepta-2,4-dien-2-yl]oxypropyl]cyclohepta-1,3,5-triene

1-[1-[(2E,4Z)-4-methyl-3-[(Z)-prop-1-enyl]hepta-2,4-dien-2-yl]oxypropyl]cyclohepta-1,3,5-triene (PubChem CID 143528704) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is 1-[1-[(2E,4Z)-4-methyl-3-[(Z)-prop-1-enyl]hepta-2,4-dien-2-yl]oxypropyl]cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-[1-[(2E,4Z)-4-methyl-3-[(Z)-prop-1-enyl]hepta-2,4-dien-2-yl]oxypropyl]cyclohepta-1,3,5-triene
PubChem CID143528704
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Name1-[1-[(2E,4Z)-4-methyl-3-[(Z)-prop-1-enyl]hepta-2,4-dien-2-yl]oxypropyl]cyclohepta-1,3,5-triene
SMILESC/C=C\C(\C(C)=C/CC)=C(\C)OC(CC)C1=CC=CC=CC1
InChIInChI=1S/C21H30O/c1-6-13-17(4)20(14-7-2)18(5)22-21(8-3)19-15-11-9-10-12-16-19/h7,9-15,21H,6,8,16H2,1-5H3/b14-7-,17-13-,20-18+
InChIKeyUPQZOCCGDFFUSK-NKKUVBMWSA-N
XLogP6.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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2-Butoxy-4-ethyl-1,3-hexadiene
CID 14296314
Methoxydimethyloctadiene
CID 87220842
6-(1-fluoro-2-methylbuta-1,3-dienyl)-2,5-dimethyl-3,4-dihydro-2H-pyran
CID 91364595
6-(2-ethyl-1-fluorobuta-1,3-dienyl)-2,5-dimethyl-3,4-dihydro-2H-pyran
CID 123440132
1-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-4-propylcyclohepta-1,3,5-triene
CID 132036622
5-(1,1-difluoropropyl)-3-methyl-2-[(1E)-4-methyl-3-methylidene-1-propan-2-yloxypenta-1,4-dienyl]cyclohepta-1,3,5-triene
CID 132127195
4-Ethyl-1-fluoro-2-propan-2-yloxycyclohexa-1,3-diene
CID 143587769
2-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]-5-propylcyclohepta-1,3,5-triene
CID 146294215
(1Z,4Z)-8-(6-fluorocyclohepta-2,4-dien-1-yl)oxy-2-methylcycloocta-1,4-diene
CID 146578763
(E)-1-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]oxydec-4-ene
CID 156304770

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2E,4Z)-4-methyl-3-[(Z)-prop-1-enyl]hepta-2,4-dien-2-yl]oxypropyl]cyclohepta-1,3,5-triene?
The IUPAC name of 1-[1-[(2E,4Z)-4-methyl-3-[(Z)-prop-1-enyl]hepta-2,4-dien-2-yl]oxypropyl]cyclohepta-1,3,5-triene (CID 143528704) is 1-[1-[(2E,4Z)-4-methyl-3-[(Z)-prop-1-enyl]hepta-2,4-dien-2-yl]oxypropyl]cyclohepta-1,3,5-triene.
What is the SMILES notation for 1-[1-[(2E,4Z)-4-methyl-3-[(Z)-prop-1-enyl]hepta-2,4-dien-2-yl]oxypropyl]cyclohepta-1,3,5-triene?
The canonical SMILES for 1-[1-[(2E,4Z)-4-methyl-3-[(Z)-prop-1-enyl]hepta-2,4-dien-2-yl]oxypropyl]cyclohepta-1,3,5-triene is C/C=C\C(\C(C)=C/CC)=C(\C)OC(CC)C1=CC=CC=CC1.
What is the InChIKey of 1-[1-[(2E,4Z)-4-methyl-3-[(Z)-prop-1-enyl]hepta-2,4-dien-2-yl]oxypropyl]cyclohepta-1,3,5-triene?
The InChIKey is UPQZOCCGDFFUSK-NKKUVBMWSA-N. The full InChI is InChI=1S/C21H30O/c1-6-13-17(4)20(14-7-2)18(5)22-21(8-3)19-15-11-9-10-12-16-19/h7,9-15,21H,6,8,16H2,1-5H3/b14-7-,17-13-,20-18+.
What are the key properties of 1-[1-[(2E,4Z)-4-methyl-3-[(Z)-prop-1-enyl]hepta-2,4-dien-2-yl]oxypropyl]cyclohepta-1,3,5-triene?
1-[1-[(2E,4Z)-4-methyl-3-[(Z)-prop-1-enyl]hepta-2,4-dien-2-yl]oxypropyl]cyclohepta-1,3,5-triene has a molecular weight of 298.47 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2E,4Z)-4-methyl-3-[(Z)-prop-1-enyl]hepta-2,4-dien-2-yl]oxypropyl]cyclohepta-1,3,5-triene is sourced from PubChem (CID 143528704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).