2-(1-acetyloxypropyl)-3-butoxycarbonyl-5-methyl-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid

C27H44O8 — CID 76759985

IUPAC2-(1-acetyloxypropyl)-3-butoxycarbonyl-5-methyl-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid
SMILESCCCCOC(=O)C(CC(C)C(=O)OC1CC2CCC1(C)C2(C)C)C(C(=O)O)C(CC)OC(C)=O
InChIInChI=1S/C27H44O8/c1-8-10-13-33-25(32)19(22(23(29)30)20(9-2)34-17(4)28)14-16(3)24(31)35-21-15-18-11-12-27(21,7)26(18,5)6/h16,18-22H,8-15H2,1-7H3,(H,29,30)
InChIKeyMQCABSSXIGVHCL-UHFFFAOYSA-N
MW496.64 g/mol
LogP4.77
Rot. Bonds13

About 2-(1-acetyloxypropyl)-3-butoxycarbonyl-5-methyl-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid

2-(1-acetyloxypropyl)-3-butoxycarbonyl-5-methyl-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid (PubChem CID 76759985) has the molecular formula C27H44O8 and a molecular weight of 496.64 g/mol. Its IUPAC name is 2-(1-acetyloxypropyl)-3-butoxycarbonyl-5-methyl-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid.

Molecular Properties

Compound Name2-(1-acetyloxypropyl)-3-butoxycarbonyl-5-methyl-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid
PubChem CID76759985
Molecular FormulaC27H44O8
Molecular Weight496.64 g/mol
Exact Mass496.30
IUPAC Name2-(1-acetyloxypropyl)-3-butoxycarbonyl-5-methyl-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid
SMILESCCCCOC(=O)C(CC(C)C(=O)OC1CC2CCC1(C)C2(C)C)C(C(=O)O)C(CC)OC(C)=O
InChIInChI=1S/C27H44O8/c1-8-10-13-33-25(32)19(22(23(29)30)20(9-2)34-17(4)28)14-16(3)24(31)35-21-15-18-11-12-27(21,7)26(18,5)6/h16,18-22H,8-15H2,1-7H3,(H,29,30)
InChIKeyMQCABSSXIGVHCL-UHFFFAOYSA-N
XLogP4.77
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
CID 91748871
1-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]ethyl acetate
CID 146230817
tris(2-bicyclo[2.2.1]heptanyl 2-methylbutanoate);tetrakis(2-hydroxyethyl 2-methylbutanoate);methane;tetrakis(octadecyl 2-methylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
CID 159211910
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-sulfanylpropanoate
CID 107018949
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-2-aminopentanoate
CID 107565787
acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 118982093
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate
CID 174817653
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-5,5-dimethoxy-4-methylpentanoate
CID 165064502
(Z)-4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 66606567
2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2-methylbutanoic acid;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
CID 158197480

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetyloxypropyl)-3-butoxycarbonyl-5-methyl-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid?
The IUPAC name of 2-(1-acetyloxypropyl)-3-butoxycarbonyl-5-methyl-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid (CID 76759985) is 2-(1-acetyloxypropyl)-3-butoxycarbonyl-5-methyl-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid.
What is the SMILES notation for 2-(1-acetyloxypropyl)-3-butoxycarbonyl-5-methyl-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid?
The canonical SMILES for 2-(1-acetyloxypropyl)-3-butoxycarbonyl-5-methyl-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid is CCCCOC(=O)C(CC(C)C(=O)OC1CC2CCC1(C)C2(C)C)C(C(=O)O)C(CC)OC(C)=O.
What is the InChIKey of 2-(1-acetyloxypropyl)-3-butoxycarbonyl-5-methyl-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid?
The InChIKey is MQCABSSXIGVHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O8/c1-8-10-13-33-25(32)19(22(23(29)30)20(9-2)34-17(4)28)14-16(3)24(31)35-21-15-18-11-12-27(21,7)26(18,5)6/h16,18-22H,8-15H2,1-7H3,(H,29,30).
What are the key properties of 2-(1-acetyloxypropyl)-3-butoxycarbonyl-5-methyl-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid?
2-(1-acetyloxypropyl)-3-butoxycarbonyl-5-methyl-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid has a molecular weight of 496.64 g/mol, XLogP of 4.77, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetyloxypropyl)-3-butoxycarbonyl-5-methyl-6-oxo-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexanoic acid is sourced from PubChem (CID 76759985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).