(7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl) acetate

C16H24O3 — CID 162919033

IUPAC(7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl) acetate
SMILESCC(=O)OC1CC(C)C(C=O)=C2C(C)CC(C)(C)C21
InChIInChI=1S/C16H24O3/c1-9-6-13(19-11(3)18)15-14(12(9)8-17)10(2)7-16(15,4)5/h8-10,13,15H,6-7H2,1-5H3
InChIKeyHAEYAYBKSHUKRO-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.14
Rot. Bonds2

About (7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl) acetate

(7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl) acetate (PubChem CID 162919033) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl) acetate.

Molecular Properties

Compound Name(7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl) acetate
PubChem CID162919033
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl) acetate
SMILESCC(=O)OC1CC(C)C(C=O)=C2C(C)CC(C)(C)C21
InChIInChI=1S/C16H24O3/c1-9-6-13(19-11(3)18)15-14(12(9)8-17)10(2)7-16(15,4)5/h8-10,13,15H,6-7H2,1-5H3
InChIKeyHAEYAYBKSHUKRO-UHFFFAOYSA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Clavirolide B
CID 23426977
Clavirolide C
CID 23426978
Clavirolide D
CID 23426979
Clavulactone
CID 44567097
Botryendial
CID 10803586
Botryenalol
CID 15786208
Methyl botryenaloate
CID 11011393
Clavirolide E
CID 23426980
Methyl acetyl botryenaloate
CID 101688438
7alpha-Hydroxybotryenalol
CID 102034773
Acetylmerulidial
CID 163791
Acetyl botryenaloate
CID 15786209

Frequently Asked Questions

What is the IUPAC name of (7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl) acetate?
The IUPAC name of (7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl) acetate (CID 162919033) is (7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl) acetate.
What is the SMILES notation for (7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl) acetate?
The canonical SMILES for (7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl) acetate is CC(=O)OC1CC(C)C(C=O)=C2C(C)CC(C)(C)C21.
What is the InChIKey of (7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl) acetate?
The InChIKey is HAEYAYBKSHUKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-9-6-13(19-11(3)18)15-14(12(9)8-17)10(2)7-16(15,4)5/h8-10,13,15H,6-7H2,1-5H3.
What are the key properties of (7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl) acetate?
(7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl) acetate has a molecular weight of 264.36 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl) acetate is sourced from PubChem (CID 162919033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).