9,10-dimethylidene-2,6-bis(4-methylpentyl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene

C28H48 — CID 123196429

IUPAC9,10-dimethylidene-2,6-bis(4-methylpentyl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene
SMILESC=C1C2CCC(CCCC(C)C)CC2C(=C)C2CCC(CCCC(C)C)CC12
InChIInChI=1S/C28H48/c1-19(2)9-7-11-23-13-15-25-22(6)28-18-24(12-8-10-20(3)4)14-16-26(28)21(5)27(25)17-23/h19-20,23-28H,5-18H2,1-4H3
InChIKeyWMMLDJUJDDQTNV-UHFFFAOYSA-N
MW384.69 g/mol
LogP8.83
Rot. Bonds8

About 9,10-dimethylidene-2,6-bis(4-methylpentyl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene

9,10-dimethylidene-2,6-bis(4-methylpentyl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene (PubChem CID 123196429) has the molecular formula C28H48 and a molecular weight of 384.69 g/mol. Its IUPAC name is 9,10-dimethylidene-2,6-bis(4-methylpentyl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene.

Molecular Properties

Compound Name9,10-dimethylidene-2,6-bis(4-methylpentyl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene
PubChem CID123196429
Molecular FormulaC28H48
Molecular Weight384.69 g/mol
Exact Mass384.38
IUPAC Name9,10-dimethylidene-2,6-bis(4-methylpentyl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene
SMILESC=C1C2CCC(CCCC(C)C)CC2C(=C)C2CCC(CCCC(C)C)CC12
InChIInChI=1S/C28H48/c1-19(2)9-7-11-23-13-15-25-22(6)28-18-24(12-8-10-20(3)4)14-16-26(28)21(5)27(25)17-23/h19-20,23-28H,5-18H2,1-4H3
InChIKeyWMMLDJUJDDQTNV-UHFFFAOYSA-N
XLogP8.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.69
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,10-dimethylidene-2,6-bis(4-methylpentyl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene?
The IUPAC name of 9,10-dimethylidene-2,6-bis(4-methylpentyl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene (CID 123196429) is 9,10-dimethylidene-2,6-bis(4-methylpentyl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene.
What is the SMILES notation for 9,10-dimethylidene-2,6-bis(4-methylpentyl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene?
The canonical SMILES for 9,10-dimethylidene-2,6-bis(4-methylpentyl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene is C=C1C2CCC(CCCC(C)C)CC2C(=C)C2CCC(CCCC(C)C)CC12.
What is the InChIKey of 9,10-dimethylidene-2,6-bis(4-methylpentyl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene?
The InChIKey is WMMLDJUJDDQTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48/c1-19(2)9-7-11-23-13-15-25-22(6)28-18-24(12-8-10-20(3)4)14-16-26(28)21(5)27(25)17-23/h19-20,23-28H,5-18H2,1-4H3.
What are the key properties of 9,10-dimethylidene-2,6-bis(4-methylpentyl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene?
9,10-dimethylidene-2,6-bis(4-methylpentyl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene has a molecular weight of 384.69 g/mol, XLogP of 8.83, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethylidene-2,6-bis(4-methylpentyl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene is sourced from PubChem (CID 123196429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).