(1S,3Z)-3-[(2E)-2-[(7aS)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane;2-methylbutan-2-ol;molecular hydrogen;hydrate

C26H50O3 — CID 159703422

About (1S,3Z)-3-[(2E)-2-[(7aS)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane;2-methylbutan-2-ol;molecular hydrogen;hydrate

(1S,3Z)-3-[(2E)-2-[(7aS)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane;2-methylbutan-2-ol;molecular hydrogen;hydrate (PubChem CID 159703422) has the molecular formula C26H50O3 and a molecular weight of 410.68 g/mol. Its IUPAC name is (1S,3Z)-3-[(2E)-2-[(7aS)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane;2-methylbutan-2-ol;molecular hydrogen;hydrate.

Molecular Properties

• Compound Name: (1S,3Z)-3-[(2E)-2-[(7aS)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane;2-methylbutan-2-ol;molecular hydrogen;hydrate
• PubChem CID: 159703422
• Molecular Formula: C26H50O3
• Molecular Weight: 410.68 g/mol
• Exact Mass: 410.38
• IUPAC Name: (1S,3Z)-3-[(2E)-2-[(7aS)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane;2-methylbutan-2-ol;molecular hydrogen;hydrate
• SMILES: C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)CCCC12.CC.CCC(C)(C)O.O.[H][H]
• InChI: InChI=1S/C19H28O.C5H12O.C2H6.H2O.H2/c1-14-7-10-17(20)13-16(14)9-8-15-5-3-11-19(2)12-4-6-18(15)19;1-4-5(2,3)6;1-2;;/h8-9,17-18,20H,1,3-7,10-13H2,2H3;6H,4H2,1-3H3;1-2H3;1H2;1H/b15-8+,16-9-;;;;/t17-,18?,19+;;;;/m0..../s1
• InChIKey: YGAKMJNNQRYIDC-KBBVRQRBSA-N
• XLogP: 6.55
• TPSA: 71.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.68
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1S,3Z)-3-[(2E)-2-[(7aS)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane;2-methylbutan-2-ol;molecular hydrogen;hydrate?

The IUPAC name of (1S,3Z)-3-[(2E)-2-[(7aS)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane;2-methylbutan-2-ol;molecular hydrogen;hydrate (CID 159703422) is (1S,3Z)-3-[(2E)-2-[(7aS)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane;2-methylbutan-2-ol;molecular hydrogen;hydrate.

What is the SMILES notation for (1S,3Z)-3-[(2E)-2-[(7aS)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane;2-methylbutan-2-ol;molecular hydrogen;hydrate?

The canonical SMILES for (1S,3Z)-3-[(2E)-2-[(7aS)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane;2-methylbutan-2-ol;molecular hydrogen;hydrate is C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)CCCC12.CC.CCC(C)(C)O.O.[H][H].

What is the InChIKey of (1S,3Z)-3-[(2E)-2-[(7aS)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane;2-methylbutan-2-ol;molecular hydrogen;hydrate?

The InChIKey is YGAKMJNNQRYIDC-KBBVRQRBSA-N. The full InChI is InChI=1S/C19H28O.C5H12O.C2H6.H2O.H2/c1-14-7-10-17(20)13-16(14)9-8-15-5-3-11-19(2)12-4-6-18(15)19;1-4-5(2,3)6;1-2;;/h8-9,17-18,20H,1,3-7,10-13H2,2H3;6H,4H2,1-3H3;1-2H3;1H2;1H/b15-8+,16-9-;;;;/t17-,18?,19+;;;;/m0..../s1.

What are the key properties of (1S,3Z)-3-[(2E)-2-[(7aS)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane;2-methylbutan-2-ol;molecular hydrogen;hydrate?

(1S,3Z)-3-[(2E)-2-[(7aS)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane;2-methylbutan-2-ol;molecular hydrogen;hydrate has a molecular weight of 410.68 g/mol, XLogP of 6.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3Z)-3-[(2E)-2-[(7aS)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane;2-methylbutan-2-ol;molecular hydrogen;hydrate is sourced from PubChem (CID 159703422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).