1-[(1R)-1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one

C19H32O2 — CID 67441337

IUPAC1-[(1R)-1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one
SMILESCOC[C@@]1(C(=O)CCCCCCC(C)C)C=CCC=C1C
InChIInChI=1S/C19H32O2/c1-16(2)11-7-5-6-8-13-18(20)19(15-21-4)14-10-9-12-17(19)3/h10,12,14,16H,5-9,11,13,15H2,1-4H3/t19-/m0/s1
InChIKeyBBXXFGZCAIVUKU-IBGZPJMESA-N
MW292.46 g/mol
LogP5.09
Rot. Bonds10

About 1-[(1R)-1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one

1-[(1R)-1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one (PubChem CID 67441337) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is 1-[(1R)-1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one.

Molecular Properties

Compound Name1-[(1R)-1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one
PubChem CID67441337
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name1-[(1R)-1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one
SMILESCOC[C@@]1(C(=O)CCCCCCC(C)C)C=CCC=C1C
InChIInChI=1S/C19H32O2/c1-16(2)11-7-5-6-8-13-18(20)19(15-21-4)14-10-9-12-17(19)3/h10,12,14,16H,5-9,11,13,15H2,1-4H3/t19-/m0/s1
InChIKeyBBXXFGZCAIVUKU-IBGZPJMESA-N
XLogP5.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one?
The IUPAC name of 1-[(1R)-1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one (CID 67441337) is 1-[(1R)-1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one.
What is the SMILES notation for 1-[(1R)-1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one?
The canonical SMILES for 1-[(1R)-1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one is COC[C@@]1(C(=O)CCCCCCC(C)C)C=CCC=C1C.
What is the InChIKey of 1-[(1R)-1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one?
The InChIKey is BBXXFGZCAIVUKU-IBGZPJMESA-N. The full InChI is InChI=1S/C19H32O2/c1-16(2)11-7-5-6-8-13-18(20)19(15-21-4)14-10-9-12-17(19)3/h10,12,14,16H,5-9,11,13,15H2,1-4H3/t19-/m0/s1.
What are the key properties of 1-[(1R)-1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one?
1-[(1R)-1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one has a molecular weight of 292.46 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one is sourced from PubChem (CID 67441337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).