3-[(1R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propanoyl chloride

C13H21ClO — CID 125482892

IUPAC3-[(1R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propanoyl chloride
SMILESO=C(Cl)CC[C@H]1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C13H21ClO/c14-13(15)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h10-12H,1-9H2/t10-,11-,12-/m1/s1
InChIKeyQUOHAOBPOZJELV-IJLUTSLNSA-N
MW228.76 g/mol
LogP4.14
Rot. Bonds3

About 3-[(1R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propanoyl chloride

3-[(1R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propanoyl chloride (PubChem CID 125482892) has the molecular formula C13H21ClO and a molecular weight of 228.76 g/mol. Its IUPAC name is 3-[(1R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propanoyl chloride.

Molecular Properties

Compound Name3-[(1R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propanoyl chloride
PubChem CID125482892
Molecular FormulaC13H21ClO
Molecular Weight228.76 g/mol
Exact Mass228.13
IUPAC Name3-[(1R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propanoyl chloride
SMILESO=C(Cl)CC[C@H]1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C13H21ClO/c14-13(15)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h10-12H,1-9H2/t10-,11-,12-/m1/s1
InChIKeyQUOHAOBPOZJELV-IJLUTSLNSA-N
XLogP4.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.76
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,4aS,8aR)-1-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 97184727
(1R,4aR,8aR)-1-[[(1S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 97107678
(1S,4aR,8aR)-1-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 165360268
1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;zirconium(4+)
CID 23230200
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethanamine
CID 22484494
1-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54214621
1-nonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139911728
4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)butan-1-ol
CID 89099037
1-cyclopentyl-2-(2-methylpropyl)cyclopentane
CID 57306943
10-(2-cyclohexylcyclohexyl)decan-1-amine;guanidine
CID 174822140
10-(2-cyclohexylcyclohexyl)decan-1-amine
CID 174822141
2-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl 2-methylprop-2-enoate
CID 67949279

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propanoyl chloride?
The IUPAC name of 3-[(1R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propanoyl chloride (CID 125482892) is 3-[(1R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propanoyl chloride.
What is the SMILES notation for 3-[(1R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propanoyl chloride?
The canonical SMILES for 3-[(1R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propanoyl chloride is O=C(Cl)CC[C@H]1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 3-[(1R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propanoyl chloride?
The InChIKey is QUOHAOBPOZJELV-IJLUTSLNSA-N. The full InChI is InChI=1S/C13H21ClO/c14-13(15)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h10-12H,1-9H2/t10-,11-,12-/m1/s1.
What are the key properties of 3-[(1R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propanoyl chloride?
3-[(1R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propanoyl chloride has a molecular weight of 228.76 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propanoyl chloride is sourced from PubChem (CID 125482892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).