3,10-dimethylheptacyclo[10.10.1.15,8.02,11.04,9.013,22.015,20]tetracosa-6,13(22),14,16,18,20-hexaene-17-carbaldehyde

C27H28O — CID 87721615

IUPAC3,10-dimethylheptacyclo[10.10.1.15,8.02,11.04,9.013,22.015,20]tetracosa-6,13(22),14,16,18,20-hexaene-17-carbaldehyde
SMILESCC1C2C3C=CC(C3)C2C(C)C2C3CC(c4cc5ccc(C=O)cc5cc43)C12
InChIInChI=1S/C27H28O/c1-13-24-17-5-6-18(8-17)25(24)14(2)27-23-11-22(26(13)27)20-9-16-4-3-15(12-28)7-19(16)10-21(20)23/h3-7,9-10,12-14,17-18,22-27H,8,11H2,1-2H3
InChIKeyIMMSWGSEWFQBKN-UHFFFAOYSA-N
MW368.52 g/mol
LogP6.19
Rot. Bonds1

About 3,10-dimethylheptacyclo[10.10.1.15,8.02,11.04,9.013,22.015,20]tetracosa-6,13(22),14,16,18,20-hexaene-17-carbaldehyde

3,10-dimethylheptacyclo[10.10.1.15,8.02,11.04,9.013,22.015,20]tetracosa-6,13(22),14,16,18,20-hexaene-17-carbaldehyde (PubChem CID 87721615) has the molecular formula C27H28O and a molecular weight of 368.52 g/mol. Its IUPAC name is 3,10-dimethylheptacyclo[10.10.1.15,8.02,11.04,9.013,22.015,20]tetracosa-6,13(22),14,16,18,20-hexaene-17-carbaldehyde.

Molecular Properties

Compound Name3,10-dimethylheptacyclo[10.10.1.15,8.02,11.04,9.013,22.015,20]tetracosa-6,13(22),14,16,18,20-hexaene-17-carbaldehyde
PubChem CID87721615
Molecular FormulaC27H28O
Molecular Weight368.52 g/mol
Exact Mass368.21
IUPAC Name3,10-dimethylheptacyclo[10.10.1.15,8.02,11.04,9.013,22.015,20]tetracosa-6,13(22),14,16,18,20-hexaene-17-carbaldehyde
SMILESCC1C2C3C=CC(C3)C2C(C)C2C3CC(c4cc5ccc(C=O)cc5cc43)C12
InChIInChI=1S/C27H28O/c1-13-24-17-5-6-18(8-17)25(24)14(2)27-23-11-22(26(13)27)20-9-16-4-3-15(12-28)7-19(16)10-21(20)23/h3-7,9-10,12-14,17-18,22-27H,8,11H2,1-2H3
InChIKeyIMMSWGSEWFQBKN-UHFFFAOYSA-N
XLogP6.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,10-dimethylheptacyclo[10.10.1.15,8.02,11.04,9.013,22.015,20]tetracosa-6,13(22),14,16,18,20-hexaene-17-carbaldehyde with MolForge

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Related Compounds

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naphthalene-2,6-dicarbaldehyde
CID 159038637
6-methylanthracene-2-carbaldehyde
CID 156805593
6-methylnaphthalene-2-carbaldehyde
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5,8-dihydroanthracene-2-carbaldehyde
CID 87664562
6-(4-methylcyclohexyl)oxynaphthalene-2-carbaldehyde
CID 118243893
octacyclo[10.9.1.13,10.15,8.02,11.04,9.013,21.014,19]tetracosa-6,14(19),15,17-tetraene-16-carbaldehyde
CID 87664559
6-(4-methylpiperidin-1-yl)naphthalene-2-carbaldehyde
CID 151129511
N-methylmethanamine;naphthalene-2-carbaldehyde
CID 174771308
2,3-dihydro-1,4-benzodioxine;naphthalene-2,6-dicarbaldehyde
CID 87827068
1,4-dioxane;6-hydroxynaphthalene-2-carbaldehyde
CID 88868066
6-[(4-methylcyclohexyl)amino]naphthalene-2-carbaldehyde
CID 90026924

Frequently Asked Questions

What is the IUPAC name of 3,10-dimethylheptacyclo[10.10.1.15,8.02,11.04,9.013,22.015,20]tetracosa-6,13(22),14,16,18,20-hexaene-17-carbaldehyde?
The IUPAC name of 3,10-dimethylheptacyclo[10.10.1.15,8.02,11.04,9.013,22.015,20]tetracosa-6,13(22),14,16,18,20-hexaene-17-carbaldehyde (CID 87721615) is 3,10-dimethylheptacyclo[10.10.1.15,8.02,11.04,9.013,22.015,20]tetracosa-6,13(22),14,16,18,20-hexaene-17-carbaldehyde.
What is the SMILES notation for 3,10-dimethylheptacyclo[10.10.1.15,8.02,11.04,9.013,22.015,20]tetracosa-6,13(22),14,16,18,20-hexaene-17-carbaldehyde?
The canonical SMILES for 3,10-dimethylheptacyclo[10.10.1.15,8.02,11.04,9.013,22.015,20]tetracosa-6,13(22),14,16,18,20-hexaene-17-carbaldehyde is CC1C2C3C=CC(C3)C2C(C)C2C3CC(c4cc5ccc(C=O)cc5cc43)C12.
What is the InChIKey of 3,10-dimethylheptacyclo[10.10.1.15,8.02,11.04,9.013,22.015,20]tetracosa-6,13(22),14,16,18,20-hexaene-17-carbaldehyde?
The InChIKey is IMMSWGSEWFQBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O/c1-13-24-17-5-6-18(8-17)25(24)14(2)27-23-11-22(26(13)27)20-9-16-4-3-15(12-28)7-19(16)10-21(20)23/h3-7,9-10,12-14,17-18,22-27H,8,11H2,1-2H3.
What are the key properties of 3,10-dimethylheptacyclo[10.10.1.15,8.02,11.04,9.013,22.015,20]tetracosa-6,13(22),14,16,18,20-hexaene-17-carbaldehyde?
3,10-dimethylheptacyclo[10.10.1.15,8.02,11.04,9.013,22.015,20]tetracosa-6,13(22),14,16,18,20-hexaene-17-carbaldehyde has a molecular weight of 368.52 g/mol, XLogP of 6.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dimethylheptacyclo[10.10.1.15,8.02,11.04,9.013,22.015,20]tetracosa-6,13(22),14,16,18,20-hexaene-17-carbaldehyde is sourced from PubChem (CID 87721615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).