1-chloro-4-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C12H21ClO — CID 142630342

IUPAC1-chloro-4-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCOCC1CCC(Cl)C2CCCCC12
InChIInChI=1S/C12H21ClO/c1-14-8-9-6-7-12(13)11-5-3-2-4-10(9)11/h9-12H,2-8H2,1H3
InChIKeyRJRGWSCSXNMGGT-UHFFFAOYSA-N
MW216.75 g/mol
LogP3.46
Rot. Bonds2

About 1-chloro-4-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

1-chloro-4-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 142630342) has the molecular formula C12H21ClO and a molecular weight of 216.75 g/mol. Its IUPAC name is 1-chloro-4-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name1-chloro-4-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID142630342
Molecular FormulaC12H21ClO
Molecular Weight216.75 g/mol
Exact Mass216.13
IUPAC Name1-chloro-4-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCOCC1CCC(Cl)C2CCCCC12
InChIInChI=1S/C12H21ClO/c1-14-8-9-6-7-12(13)11-5-3-2-4-10(9)11/h9-12H,2-8H2,1H3
InChIKeyRJRGWSCSXNMGGT-UHFFFAOYSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.75
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 1-chloro-4-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 142630342) is 1-chloro-4-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 1-chloro-4-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 1-chloro-4-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is COCC1CCC(Cl)C2CCCCC12.
What is the InChIKey of 1-chloro-4-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is RJRGWSCSXNMGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO/c1-14-8-9-6-7-12(13)11-5-3-2-4-10(9)11/h9-12H,2-8H2,1H3.
What are the key properties of 1-chloro-4-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
1-chloro-4-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 216.75 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 142630342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).