[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-butan-2-yl-4-methylhexanoate

C21H36O2 — CID 144949841

IUPAC[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-butan-2-yl-4-methylhexanoate
SMILESC=C(C)[C@H]1CC=C(C)[C@H](OC(=O)C(CC(C)CC)C(C)CC)C1
InChIInChI=1S/C21H36O2/c1-8-15(5)12-19(16(6)9-2)21(22)23-20-13-18(14(3)4)11-10-17(20)7/h10,15-16,18-20H,3,8-9,11-13H2,1-2,4-7H3/t15?,16?,18-,19?,20+/m0/s1
InChIKeyZQFVLKUDIFCGHZ-WANGQUDJSA-N
MW320.52 g/mol
LogP5.93
Rot. Bonds8

About [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-butan-2-yl-4-methylhexanoate

[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-butan-2-yl-4-methylhexanoate (PubChem CID 144949841) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-butan-2-yl-4-methylhexanoate.

Molecular Properties

Compound Name[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-butan-2-yl-4-methylhexanoate
PubChem CID144949841
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-butan-2-yl-4-methylhexanoate
SMILESC=C(C)[C@H]1CC=C(C)[C@H](OC(=O)C(CC(C)CC)C(C)CC)C1
InChIInChI=1S/C21H36O2/c1-8-15(5)12-19(16(6)9-2)21(22)23-20-13-18(14(3)4)11-10-17(20)7/h10,15-16,18-20H,3,8-9,11-13H2,1-2,4-7H3/t15?,16?,18-,19?,20+/m0/s1
InChIKeyZQFVLKUDIFCGHZ-WANGQUDJSA-N
XLogP5.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-butan-2-yl-4-methylhexanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl [(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] carbonate
CID 135315960
[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2,2-dimethylbutanoate
CID 126578927
[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylprop-2-enoate
CID 118478440
[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] prop-2-enoate
CID 118478416
[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] undecanoate
CID 50943567
ethyl (5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-ene-1-carboxylate
CID 102015354
[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-phenylacetate
CID 3085725
(4R,6S)-6-(2-bromo-1-ethoxyethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 57207982
1-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxyethanol
CID 140938951
(4S,6S)-6-(1-ethoxy-2-iodoethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 102192998
[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] nitrite
CID 169007971
(4S,6R)-6-ethenoxy-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 14889719

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-butan-2-yl-4-methylhexanoate?
The IUPAC name of [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-butan-2-yl-4-methylhexanoate (CID 144949841) is [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-butan-2-yl-4-methylhexanoate.
What is the SMILES notation for [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-butan-2-yl-4-methylhexanoate?
The canonical SMILES for [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-butan-2-yl-4-methylhexanoate is C=C(C)[C@H]1CC=C(C)[C@H](OC(=O)C(CC(C)CC)C(C)CC)C1.
What is the InChIKey of [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-butan-2-yl-4-methylhexanoate?
The InChIKey is ZQFVLKUDIFCGHZ-WANGQUDJSA-N. The full InChI is InChI=1S/C21H36O2/c1-8-15(5)12-19(16(6)9-2)21(22)23-20-13-18(14(3)4)11-10-17(20)7/h10,15-16,18-20H,3,8-9,11-13H2,1-2,4-7H3/t15?,16?,18-,19?,20+/m0/s1.
What are the key properties of [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-butan-2-yl-4-methylhexanoate?
[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-butan-2-yl-4-methylhexanoate has a molecular weight of 320.52 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-butan-2-yl-4-methylhexanoate is sourced from PubChem (CID 144949841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).