5-chloro-8,8-bis(methoxymethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene

C14H25ClO2 — CID 19985352

IUPAC5-chloro-8,8-bis(methoxymethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene
SMILESCOCC1(COC)CCC(Cl)C2CCCCC21
InChIInChI=1S/C14H25ClO2/c1-16-9-14(10-17-2)8-7-13(15)11-5-3-4-6-12(11)14/h11-13H,3-10H2,1-2H3
InChIKeySSSVKAJWMQWAMO-UHFFFAOYSA-N
MW260.80 g/mol
LogP3.47
Rot. Bonds4

About 5-chloro-8,8-bis(methoxymethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene

5-chloro-8,8-bis(methoxymethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene (PubChem CID 19985352) has the molecular formula C14H25ClO2 and a molecular weight of 260.80 g/mol. Its IUPAC name is 5-chloro-8,8-bis(methoxymethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene.

Molecular Properties

Compound Name5-chloro-8,8-bis(methoxymethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene
PubChem CID19985352
Molecular FormulaC14H25ClO2
Molecular Weight260.80 g/mol
Exact Mass260.15
IUPAC Name5-chloro-8,8-bis(methoxymethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene
SMILESCOCC1(COC)CCC(Cl)C2CCCCC21
InChIInChI=1S/C14H25ClO2/c1-16-9-14(10-17-2)8-7-13(15)11-5-3-4-6-12(11)14/h11-13H,3-10H2,1-2H3
InChIKeySSSVKAJWMQWAMO-UHFFFAOYSA-N
XLogP3.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.80
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 10923168
CID 10923168
CID 19985378
CID 19985378
CID 19985380
CID 19985380
CID 19985403
CID 19985403
CID 142630342
CID 142630342
CID 63460061
CID 63460061
CID 130926081
CID 130926081
CID 165496867
CID 165496867
CID 165958804
CID 165958804

Frequently Asked Questions

What is the IUPAC name of 5-chloro-8,8-bis(methoxymethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene?
The IUPAC name of 5-chloro-8,8-bis(methoxymethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene (CID 19985352) is 5-chloro-8,8-bis(methoxymethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene.
What is the SMILES notation for 5-chloro-8,8-bis(methoxymethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene?
The canonical SMILES for 5-chloro-8,8-bis(methoxymethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene is COCC1(COC)CCC(Cl)C2CCCCC21.
What is the InChIKey of 5-chloro-8,8-bis(methoxymethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene?
The InChIKey is SSSVKAJWMQWAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25ClO2/c1-16-9-14(10-17-2)8-7-13(15)11-5-3-4-6-12(11)14/h11-13H,3-10H2,1-2H3.
What are the key properties of 5-chloro-8,8-bis(methoxymethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene?
5-chloro-8,8-bis(methoxymethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene has a molecular weight of 260.80 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8,8-bis(methoxymethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene is sourced from PubChem (CID 19985352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).