9,10-dimethylidene-2-(3,7,8,8-tetramethyldecan-3-yl)-6-(3,7,8,8-tetramethylnonan-3-yl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene

C43H78 — CID 123869913

IUPAC9,10-dimethylidene-2-(3,7,8,8-tetramethyldecan-3-yl)-6-(3,7,8,8-tetramethylnonan-3-yl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene
SMILESC=C1C2CCC(C(C)(CC)CCCC(C)C(C)(C)CC)CC2C(=C)C2CCC(C(C)(CC)CCCC(C)C(C)(C)C)CC12
InChIInChI=1S/C43H78/c1-15-41(11,12)31(5)21-19-27-43(14,17-3)35-23-25-37-32(6)38-28-34(22-24-36(38)33(7)39(37)29-35)42(13,16-2)26-18-20-30(4)40(8,9)10/h30-31,34-39H,6-7,15-29H2,1-5,8-14H3
InChIKeyBCLOHGBHFQHUDV-UHFFFAOYSA-N
MW595.10 g/mol
LogP14.11
Rot. Bonds14

About 9,10-dimethylidene-2-(3,7,8,8-tetramethyldecan-3-yl)-6-(3,7,8,8-tetramethylnonan-3-yl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene

9,10-dimethylidene-2-(3,7,8,8-tetramethyldecan-3-yl)-6-(3,7,8,8-tetramethylnonan-3-yl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene (PubChem CID 123869913) has the molecular formula C43H78 and a molecular weight of 595.10 g/mol. Its IUPAC name is 9,10-dimethylidene-2-(3,7,8,8-tetramethyldecan-3-yl)-6-(3,7,8,8-tetramethylnonan-3-yl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene.

Molecular Properties

Compound Name9,10-dimethylidene-2-(3,7,8,8-tetramethyldecan-3-yl)-6-(3,7,8,8-tetramethylnonan-3-yl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene
PubChem CID123869913
Molecular FormulaC43H78
Molecular Weight595.10 g/mol
Exact Mass594.61
IUPAC Name9,10-dimethylidene-2-(3,7,8,8-tetramethyldecan-3-yl)-6-(3,7,8,8-tetramethylnonan-3-yl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene
SMILESC=C1C2CCC(C(C)(CC)CCCC(C)C(C)(C)CC)CC2C(=C)C2CCC(C(C)(CC)CCCC(C)C(C)(C)C)CC12
InChIInChI=1S/C43H78/c1-15-41(11,12)31(5)21-19-27-43(14,17-3)35-23-25-37-32(6)38-28-34(22-24-36(38)33(7)39(37)29-35)42(13,16-2)26-18-20-30(4)40(8,9)10/h30-31,34-39H,6-7,15-29H2,1-5,8-14H3
InChIKeyBCLOHGBHFQHUDV-UHFFFAOYSA-N
XLogP14.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.10
LogP ≤ 514.11
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-(3,7,8,8-tetramethyldecan-3-yl)-6-(3,7,8,8-tetramethylnonan-3-yl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene?
The IUPAC name of 9,10-dimethylidene-2-(3,7,8,8-tetramethyldecan-3-yl)-6-(3,7,8,8-tetramethylnonan-3-yl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene (CID 123869913) is 9,10-dimethylidene-2-(3,7,8,8-tetramethyldecan-3-yl)-6-(3,7,8,8-tetramethylnonan-3-yl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene.
What is the SMILES notation for 9,10-dimethylidene-2-(3,7,8,8-tetramethyldecan-3-yl)-6-(3,7,8,8-tetramethylnonan-3-yl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene?
The canonical SMILES for 9,10-dimethylidene-2-(3,7,8,8-tetramethyldecan-3-yl)-6-(3,7,8,8-tetramethylnonan-3-yl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene is C=C1C2CCC(C(C)(CC)CCCC(C)C(C)(C)CC)CC2C(=C)C2CCC(C(C)(CC)CCCC(C)C(C)(C)C)CC12.
What is the InChIKey of 9,10-dimethylidene-2-(3,7,8,8-tetramethyldecan-3-yl)-6-(3,7,8,8-tetramethylnonan-3-yl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene?
The InChIKey is BCLOHGBHFQHUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H78/c1-15-41(11,12)31(5)21-19-27-43(14,17-3)35-23-25-37-32(6)38-28-34(22-24-36(38)33(7)39(37)29-35)42(13,16-2)26-18-20-30(4)40(8,9)10/h30-31,34-39H,6-7,15-29H2,1-5,8-14H3.
What are the key properties of 9,10-dimethylidene-2-(3,7,8,8-tetramethyldecan-3-yl)-6-(3,7,8,8-tetramethylnonan-3-yl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene?
9,10-dimethylidene-2-(3,7,8,8-tetramethyldecan-3-yl)-6-(3,7,8,8-tetramethylnonan-3-yl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene has a molecular weight of 595.10 g/mol, XLogP of 14.11, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethylidene-2-(3,7,8,8-tetramethyldecan-3-yl)-6-(3,7,8,8-tetramethylnonan-3-yl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene is sourced from PubChem (CID 123869913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).