5-(3-bromoprop-1-en-2-yl)-2-ethyl-6-methoxy-3-methyl-3-propan-2-ylcyclohexan-1-one

C16H27BrO2 — CID 142869005

IUPAC5-(3-bromoprop-1-en-2-yl)-2-ethyl-6-methoxy-3-methyl-3-propan-2-ylcyclohexan-1-one
SMILESC=C(CBr)C1CC(C)(C(C)C)C(CC)C(=O)C1OC
InChIInChI=1S/C16H27BrO2/c1-7-13-14(18)15(19-6)12(11(4)9-17)8-16(13,5)10(2)3/h10,12-13,15H,4,7-9H2,1-3,5-6H3
InChIKeyBBBNOGIBOSGGBV-UHFFFAOYSA-N
MW331.29 g/mol
LogP4.23
Rot. Bonds5

About 5-(3-bromoprop-1-en-2-yl)-2-ethyl-6-methoxy-3-methyl-3-propan-2-ylcyclohexan-1-one

5-(3-bromoprop-1-en-2-yl)-2-ethyl-6-methoxy-3-methyl-3-propan-2-ylcyclohexan-1-one (PubChem CID 142869005) has the molecular formula C16H27BrO2 and a molecular weight of 331.29 g/mol. Its IUPAC name is 5-(3-bromoprop-1-en-2-yl)-2-ethyl-6-methoxy-3-methyl-3-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name5-(3-bromoprop-1-en-2-yl)-2-ethyl-6-methoxy-3-methyl-3-propan-2-ylcyclohexan-1-one
PubChem CID142869005
Molecular FormulaC16H27BrO2
Molecular Weight331.29 g/mol
Exact Mass330.12
IUPAC Name5-(3-bromoprop-1-en-2-yl)-2-ethyl-6-methoxy-3-methyl-3-propan-2-ylcyclohexan-1-one
SMILESC=C(CBr)C1CC(C)(C(C)C)C(CC)C(=O)C1OC
InChIInChI=1S/C16H27BrO2/c1-7-13-14(18)15(19-6)12(11(4)9-17)8-16(13,5)10(2)3/h10,12-13,15H,4,7-9H2,1-3,5-6H3
InChIKeyBBBNOGIBOSGGBV-UHFFFAOYSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4a,5-bis(bromomethyl)-2-methoxy-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 58587089
4-ethyl-3-hydroxy-3-propan-2-yloxolane-2,5-dione
CID 142762030
3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 58587109
5-(bromomethyl)-2-hydroxy-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 58587067
2-ethyl-3,3,4-trimethylcyclopentan-1-one
CID 14218824
3-butan-2-yloxy-2,2-dimethylcyclobutan-1-one
CID 66368280
1-butan-2-yloxy-2,2,6,6-tetramethylpiperidin-4-ol
CID 88999908
2-ethyl-1,1,3-trimethyl-3-propan-2-ylcyclohexane
CID 144667532
2-chloro-4-ethyl-3,3-dimethylcyclobutan-1-one
CID 21431849
(1R,2R,3R)-2-ethyl-3-methoxycyclopropane-1-carboxylic acid
CID 55303285
(3R,4S)-3-methoxy-1-propan-2-yl-4-prop-1-en-2-ylazetidin-2-one
CID 101376903
propan-2-yl 2-methylprop-2-enoate;2-propylcyclopropan-1-one
CID 18784426

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromoprop-1-en-2-yl)-2-ethyl-6-methoxy-3-methyl-3-propan-2-ylcyclohexan-1-one?
The IUPAC name of 5-(3-bromoprop-1-en-2-yl)-2-ethyl-6-methoxy-3-methyl-3-propan-2-ylcyclohexan-1-one (CID 142869005) is 5-(3-bromoprop-1-en-2-yl)-2-ethyl-6-methoxy-3-methyl-3-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for 5-(3-bromoprop-1-en-2-yl)-2-ethyl-6-methoxy-3-methyl-3-propan-2-ylcyclohexan-1-one?
The canonical SMILES for 5-(3-bromoprop-1-en-2-yl)-2-ethyl-6-methoxy-3-methyl-3-propan-2-ylcyclohexan-1-one is C=C(CBr)C1CC(C)(C(C)C)C(CC)C(=O)C1OC.
What is the InChIKey of 5-(3-bromoprop-1-en-2-yl)-2-ethyl-6-methoxy-3-methyl-3-propan-2-ylcyclohexan-1-one?
The InChIKey is BBBNOGIBOSGGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrO2/c1-7-13-14(18)15(19-6)12(11(4)9-17)8-16(13,5)10(2)3/h10,12-13,15H,4,7-9H2,1-3,5-6H3.
What are the key properties of 5-(3-bromoprop-1-en-2-yl)-2-ethyl-6-methoxy-3-methyl-3-propan-2-ylcyclohexan-1-one?
5-(3-bromoprop-1-en-2-yl)-2-ethyl-6-methoxy-3-methyl-3-propan-2-ylcyclohexan-1-one has a molecular weight of 331.29 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromoprop-1-en-2-yl)-2-ethyl-6-methoxy-3-methyl-3-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 142869005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).