15,16-dimethyl-13-[(E)-2-(4-methylphenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-6-carbaldehyde

C28H28O — CID 10571839

IUPAC15,16-dimethyl-13-[(E)-2-(4-methylphenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-6-carbaldehyde
SMILESCc1ccc(/C=C/c2cc3c(C)c(c2)CCc2cc(C=O)cc(c2C)CC3)cc1
InChIInChI=1S/C28H28O/c1-19-4-6-22(7-5-19)8-9-23-14-25-10-12-27-16-24(18-29)17-28(21(27)3)13-11-26(15-23)20(25)2/h4-9,14-18H,10-13H2,1-3H3/b9-8+
InChIKeyWTYKVIFPTZXNJA-CMDGGOBGSA-N
MW380.53 g/mol
LogP6.48
Rot. Bonds3

About 15,16-dimethyl-13-[(E)-2-(4-methylphenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-6-carbaldehyde

15,16-dimethyl-13-[(E)-2-(4-methylphenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-6-carbaldehyde (PubChem CID 10571839) has the molecular formula C28H28O and a molecular weight of 380.53 g/mol. Its IUPAC name is 15,16-dimethyl-13-[(E)-2-(4-methylphenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-6-carbaldehyde.

Molecular Properties

Compound Name15,16-dimethyl-13-[(E)-2-(4-methylphenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-6-carbaldehyde
PubChem CID10571839
Molecular FormulaC28H28O
Molecular Weight380.53 g/mol
Exact Mass380.21
IUPAC Name15,16-dimethyl-13-[(E)-2-(4-methylphenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-6-carbaldehyde
SMILESCc1ccc(/C=C/c2cc3c(C)c(c2)CCc2cc(C=O)cc(c2C)CC3)cc1
InChIInChI=1S/C28H28O/c1-19-4-6-22(7-5-19)8-9-23-14-25-10-12-27-16-24(18-29)17-28(21(27)3)13-11-26(15-23)20(25)2/h4-9,14-18H,10-13H2,1-3H3/b9-8+
InChIKeyWTYKVIFPTZXNJA-CMDGGOBGSA-N
XLogP6.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 15,16-dimethyl-13-[(E)-2-(4-methylphenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-6-carbaldehyde with MolForge

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Related Compounds

6,15,16-trimethyl-13-[(E)-2-(4-methylphenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene
CID 10690281
1,2,3-trimethyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 141387094
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 91206086
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 90770914
sodium;hydride;4-methylbenzaldehyde
CID 173013137
4-[(E)-2-[4-[[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]phosphoryl]phenyl]ethenyl]benzaldehyde
CID 58942099
4-[(E)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]-N-methyl-N-[4-(4-methylphenyl)phenyl]aniline
CID 58251040
1,4-bis[2-(4-methylphenyl)ethenyl]-2,5-bis(methylsulfonyl)benzene
CID 76573331
1-[(E)-2-[4-[4-[(E)-2-(3,5-dimethylphenyl)ethenyl]phenyl]phenyl]ethenyl]-3,5-dimethylbenzene
CID 158075827
tricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaene-6-carbaldehyde
CID 101344698
3-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 71332157
5-(4-methylphenyl)pent-4-enal
CID 85344490

Frequently Asked Questions

What is the IUPAC name of 15,16-dimethyl-13-[(E)-2-(4-methylphenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-6-carbaldehyde?
The IUPAC name of 15,16-dimethyl-13-[(E)-2-(4-methylphenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-6-carbaldehyde (CID 10571839) is 15,16-dimethyl-13-[(E)-2-(4-methylphenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-6-carbaldehyde.
What is the SMILES notation for 15,16-dimethyl-13-[(E)-2-(4-methylphenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-6-carbaldehyde?
The canonical SMILES for 15,16-dimethyl-13-[(E)-2-(4-methylphenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-6-carbaldehyde is Cc1ccc(/C=C/c2cc3c(C)c(c2)CCc2cc(C=O)cc(c2C)CC3)cc1.
What is the InChIKey of 15,16-dimethyl-13-[(E)-2-(4-methylphenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-6-carbaldehyde?
The InChIKey is WTYKVIFPTZXNJA-CMDGGOBGSA-N. The full InChI is InChI=1S/C28H28O/c1-19-4-6-22(7-5-19)8-9-23-14-25-10-12-27-16-24(18-29)17-28(21(27)3)13-11-26(15-23)20(25)2/h4-9,14-18H,10-13H2,1-3H3/b9-8+.
What are the key properties of 15,16-dimethyl-13-[(E)-2-(4-methylphenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-6-carbaldehyde?
15,16-dimethyl-13-[(E)-2-(4-methylphenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-6-carbaldehyde has a molecular weight of 380.53 g/mol, XLogP of 6.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15,16-dimethyl-13-[(E)-2-(4-methylphenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-6-carbaldehyde is sourced from PubChem (CID 10571839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).