[2,5,5,8a-tetramethyl-1-(3-oxobutyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate

C19H32O3 — CID 78292129

IUPAC[2,5,5,8a-tetramethyl-1-(3-oxobutyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate
SMILESCC(=O)CCC1C(C)(OC=O)CCC2C(C)(C)CCCC21C
InChIInChI=1S/C19H32O3/c1-14(21)7-8-16-18(4)11-6-10-17(2,3)15(18)9-12-19(16,5)22-13-20/h13,15-16H,6-12H2,1-5H3
InChIKeyLVMFSGRJDKFVAO-UHFFFAOYSA-N
MW308.46 g/mol
LogP4.53
Rot. Bonds5

About [2,5,5,8a-tetramethyl-1-(3-oxobutyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate

[2,5,5,8a-tetramethyl-1-(3-oxobutyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate (PubChem CID 78292129) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is [2,5,5,8a-tetramethyl-1-(3-oxobutyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate.

Molecular Properties

Compound Name[2,5,5,8a-tetramethyl-1-(3-oxobutyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate
PubChem CID78292129
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name[2,5,5,8a-tetramethyl-1-(3-oxobutyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate
SMILESCC(=O)CCC1C(C)(OC=O)CCC2C(C)(C)CCCC21C
InChIInChI=1S/C19H32O3/c1-14(21)7-8-16-18(4)11-6-10-17(2,3)15(18)9-12-19(16,5)22-13-20/h13,15-16H,6-12H2,1-5H3
InChIKeyLVMFSGRJDKFVAO-UHFFFAOYSA-N
XLogP4.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.53
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

[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl] formate
CID 11139240
[(1R,2R,8aS)-1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate;ethane;molecular hydrogen
CID 170570898
1-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propan-2-one
CID 11832362
(1R,8aS)-2,5,5,8a-tetramethyl-1-[(Z)-3-methylpent-3-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 118288330
[(E)-5-[(1R,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 162994762
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 906658
2-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 40539116
(1S,2S,4aR,8aR)-1-[(Z)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 38346537
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
CID 812514
4-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)butan-2-yl formate
CID 166980207
4-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one
CID 162878409
[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]methyl acetate
CID 23642987

Frequently Asked Questions

What is the IUPAC name of [2,5,5,8a-tetramethyl-1-(3-oxobutyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate?
The IUPAC name of [2,5,5,8a-tetramethyl-1-(3-oxobutyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate (CID 78292129) is [2,5,5,8a-tetramethyl-1-(3-oxobutyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate.
What is the SMILES notation for [2,5,5,8a-tetramethyl-1-(3-oxobutyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate?
The canonical SMILES for [2,5,5,8a-tetramethyl-1-(3-oxobutyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate is CC(=O)CCC1C(C)(OC=O)CCC2C(C)(C)CCCC21C.
What is the InChIKey of [2,5,5,8a-tetramethyl-1-(3-oxobutyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate?
The InChIKey is LVMFSGRJDKFVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c1-14(21)7-8-16-18(4)11-6-10-17(2,3)15(18)9-12-19(16,5)22-13-20/h13,15-16H,6-12H2,1-5H3.
What are the key properties of [2,5,5,8a-tetramethyl-1-(3-oxobutyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate?
[2,5,5,8a-tetramethyl-1-(3-oxobutyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate has a molecular weight of 308.46 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5,5,8a-tetramethyl-1-(3-oxobutyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate is sourced from PubChem (CID 78292129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).