2-[(3Z,5Z)-2-methyl-7-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)hepta-3,5-dien-2-yl]phenol;propane

C25H32O — CID 142893797

IUPAC2-[(3Z,5Z)-2-methyl-7-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)hepta-3,5-dien-2-yl]phenol;propane
SMILESCC1=CC=C(C/C=C\C=C/C(C)(C)c2ccccc2O)C=C=C1.CCC
InChIInChI=1S/C22H24O.C3H8/c1-18-10-9-12-19(16-15-18)11-5-4-8-17-22(2,3)20-13-6-7-14-21(20)23;1-3-2/h4-8,10,12-17,23H,11H2,1-3H3;3H2,1-2H3/b5-4-,17-8-;
InChIKeyOMPLDYXTZLIUTO-ROMPLFGTSA-N
MW348.53 g/mol
LogP7.19
Rot. Bonds5

About 2-[(3Z,5Z)-2-methyl-7-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)hepta-3,5-dien-2-yl]phenol;propane

2-[(3Z,5Z)-2-methyl-7-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)hepta-3,5-dien-2-yl]phenol;propane (PubChem CID 142893797) has the molecular formula C25H32O and a molecular weight of 348.53 g/mol. Its IUPAC name is 2-[(3Z,5Z)-2-methyl-7-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)hepta-3,5-dien-2-yl]phenol;propane.

Molecular Properties

Compound Name2-[(3Z,5Z)-2-methyl-7-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)hepta-3,5-dien-2-yl]phenol;propane
PubChem CID142893797
Molecular FormulaC25H32O
Molecular Weight348.53 g/mol
Exact Mass348.25
IUPAC Name2-[(3Z,5Z)-2-methyl-7-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)hepta-3,5-dien-2-yl]phenol;propane
SMILESCC1=CC=C(C/C=C\C=C/C(C)(C)c2ccccc2O)C=C=C1.CCC
InChIInChI=1S/C22H24O.C3H8/c1-18-10-9-12-19(16-15-18)11-5-4-8-17-22(2,3)20-13-6-7-14-21(20)23;1-3-2/h4-8,10,12-17,23H,11H2,1-3H3;3H2,1-2H3/b5-4-,17-8-;
InChIKeyOMPLDYXTZLIUTO-ROMPLFGTSA-N
XLogP7.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z,5Z)-2-methyl-7-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)hepta-3,5-dien-2-yl]phenol;propane?
The IUPAC name of 2-[(3Z,5Z)-2-methyl-7-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)hepta-3,5-dien-2-yl]phenol;propane (CID 142893797) is 2-[(3Z,5Z)-2-methyl-7-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)hepta-3,5-dien-2-yl]phenol;propane.
What is the SMILES notation for 2-[(3Z,5Z)-2-methyl-7-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)hepta-3,5-dien-2-yl]phenol;propane?
The canonical SMILES for 2-[(3Z,5Z)-2-methyl-7-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)hepta-3,5-dien-2-yl]phenol;propane is CC1=CC=C(C/C=C\C=C/C(C)(C)c2ccccc2O)C=C=C1.CCC.
What is the InChIKey of 2-[(3Z,5Z)-2-methyl-7-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)hepta-3,5-dien-2-yl]phenol;propane?
The InChIKey is OMPLDYXTZLIUTO-ROMPLFGTSA-N. The full InChI is InChI=1S/C22H24O.C3H8/c1-18-10-9-12-19(16-15-18)11-5-4-8-17-22(2,3)20-13-6-7-14-21(20)23;1-3-2/h4-8,10,12-17,23H,11H2,1-3H3;3H2,1-2H3/b5-4-,17-8-;.
What are the key properties of 2-[(3Z,5Z)-2-methyl-7-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)hepta-3,5-dien-2-yl]phenol;propane?
2-[(3Z,5Z)-2-methyl-7-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)hepta-3,5-dien-2-yl]phenol;propane has a molecular weight of 348.53 g/mol, XLogP of 7.19, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z,5Z)-2-methyl-7-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)hepta-3,5-dien-2-yl]phenol;propane is sourced from PubChem (CID 142893797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).