[4-acetyloxy-2-(4-acetyloxy-6-methylhept-5-en-2-yl)-5-methylcyclohexyl] 2-methylbut-2-enoate

C24H38O6 — CID 72807514

IUPAC[4-acetyloxy-2-(4-acetyloxy-6-methylhept-5-en-2-yl)-5-methylcyclohexyl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1CC(C)C(OC(C)=O)CC1C(C)CC(C=C(C)C)OC(C)=O
InChIInChI=1S/C24H38O6/c1-9-15(4)24(27)30-23-12-17(6)22(29-19(8)26)13-21(23)16(5)11-20(10-14(2)3)28-18(7)25/h9-10,16-17,20-23H,11-13H2,1-8H3
InChIKeyZIISMZIZMXGTAW-UHFFFAOYSA-N
MW422.56 g/mol
LogP4.77
Rot. Bonds8

About [4-acetyloxy-2-(4-acetyloxy-6-methylhept-5-en-2-yl)-5-methylcyclohexyl] 2-methylbut-2-enoate

[4-acetyloxy-2-(4-acetyloxy-6-methylhept-5-en-2-yl)-5-methylcyclohexyl] 2-methylbut-2-enoate (PubChem CID 72807514) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is [4-acetyloxy-2-(4-acetyloxy-6-methylhept-5-en-2-yl)-5-methylcyclohexyl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[4-acetyloxy-2-(4-acetyloxy-6-methylhept-5-en-2-yl)-5-methylcyclohexyl] 2-methylbut-2-enoate
PubChem CID72807514
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name[4-acetyloxy-2-(4-acetyloxy-6-methylhept-5-en-2-yl)-5-methylcyclohexyl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1CC(C)C(OC(C)=O)CC1C(C)CC(C=C(C)C)OC(C)=O
InChIInChI=1S/C24H38O6/c1-9-15(4)24(27)30-23-12-17(6)22(29-19(8)26)13-21(23)16(5)11-20(10-14(2)3)28-18(7)25/h9-10,16-17,20-23H,11-13H2,1-8H3
InChIKeyZIISMZIZMXGTAW-UHFFFAOYSA-N
XLogP4.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate
CID 162930434
[6-[(3aS,4R,5S,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-2-methylhept-2-en-4-yl] acetate
CID 22832205
[3-acetyloxy-4,5-dihydroxy-2,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbutanoate
CID 162921378
[4-acetyloxy-2,3-dihydroxy-5,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbut-2-enoate
CID 162982236
1-acetyloxyethyl (E)-2-methylbut-2-enoate
CID 87922241
[2,3-diacetyloxy-4,5-dihydroxy-6-(3-methylbutanoyloxy)cyclohexyl] 2-methylbut-2-enoate
CID 163048790
[(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate
CID 170294536
[(1S,4S)-4-fluoro-2-methylcyclopentyl] acetate
CID 126664181
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(3S,5S)-4,5-diacetyloxyselenan-3-yl] acetate
CID 11738808

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-2-(4-acetyloxy-6-methylhept-5-en-2-yl)-5-methylcyclohexyl] 2-methylbut-2-enoate?
The IUPAC name of [4-acetyloxy-2-(4-acetyloxy-6-methylhept-5-en-2-yl)-5-methylcyclohexyl] 2-methylbut-2-enoate (CID 72807514) is [4-acetyloxy-2-(4-acetyloxy-6-methylhept-5-en-2-yl)-5-methylcyclohexyl] 2-methylbut-2-enoate.
What is the SMILES notation for [4-acetyloxy-2-(4-acetyloxy-6-methylhept-5-en-2-yl)-5-methylcyclohexyl] 2-methylbut-2-enoate?
The canonical SMILES for [4-acetyloxy-2-(4-acetyloxy-6-methylhept-5-en-2-yl)-5-methylcyclohexyl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1CC(C)C(OC(C)=O)CC1C(C)CC(C=C(C)C)OC(C)=O.
What is the InChIKey of [4-acetyloxy-2-(4-acetyloxy-6-methylhept-5-en-2-yl)-5-methylcyclohexyl] 2-methylbut-2-enoate?
The InChIKey is ZIISMZIZMXGTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O6/c1-9-15(4)24(27)30-23-12-17(6)22(29-19(8)26)13-21(23)16(5)11-20(10-14(2)3)28-18(7)25/h9-10,16-17,20-23H,11-13H2,1-8H3.
What are the key properties of [4-acetyloxy-2-(4-acetyloxy-6-methylhept-5-en-2-yl)-5-methylcyclohexyl] 2-methylbut-2-enoate?
[4-acetyloxy-2-(4-acetyloxy-6-methylhept-5-en-2-yl)-5-methylcyclohexyl] 2-methylbut-2-enoate has a molecular weight of 422.56 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-2-(4-acetyloxy-6-methylhept-5-en-2-yl)-5-methylcyclohexyl] 2-methylbut-2-enoate is sourced from PubChem (CID 72807514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).