methyl 2-acetyloxy-10-(2-hexylcyclopropyl)decanoate

C22H40O4 — CID 544394

IUPACmethyl 2-acetyloxy-10-(2-hexylcyclopropyl)decanoate
SMILESCCCCCCC1CC1CCCCCCCCC(OC(C)=O)C(=O)OC
InChIInChI=1S/C22H40O4/c1-4-5-6-11-14-19-17-20(19)15-12-9-7-8-10-13-16-21(22(24)25-3)26-18(2)23/h19-21H,4-17H2,1-3H3
InChIKeyKIUBLRPQWMMKEV-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.82
Rot. Bonds16

About methyl 2-acetyloxy-10-(2-hexylcyclopropyl)decanoate

methyl 2-acetyloxy-10-(2-hexylcyclopropyl)decanoate (PubChem CID 544394) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is methyl 2-acetyloxy-10-(2-hexylcyclopropyl)decanoate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-10-(2-hexylcyclopropyl)decanoate
PubChem CID544394
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Namemethyl 2-acetyloxy-10-(2-hexylcyclopropyl)decanoate
SMILESCCCCCCC1CC1CCCCCCCCC(OC(C)=O)C(=O)OC
InChIInChI=1S/C22H40O4/c1-4-5-6-11-14-19-17-20(19)15-12-9-7-8-10-13-16-21(22(24)25-3)26-18(2)23/h19-21H,4-17H2,1-3H3
InChIKeyKIUBLRPQWMMKEV-UHFFFAOYSA-N
XLogP5.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-acetyloxyoctadecanoate
CID 87275943
hexadecyl 2-acetyloxyhexadecanoate
CID 12071370
2-acetyloxyhexadecanoic acid
CID 15599534
(2S)-2-acetyloxydodecanoic acid
CID 90302969
methyl (2R,3S)-3-acetyloxy-2-tetradecyloctadecanoate
CID 162879731
methyl (2S)-2-[(1S)-1-acetyloxydecyl]hexadecanoate
CID 162921149
methyl 2-methoxyheptanoate
CID 87952097
[(3S)-2-oxooctan-3-yl] acetate
CID 134963991
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
(1-methoxy-1-oxoheptan-2-yl) 4-methylcyclohexane-1-carboxylate
CID 91111207
methyl 2-[(1R)-1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl]octadecyl]hexacosanoate
CID 87200683
methyl 8-[2-[9-(dimethylamino)heptadecyl]cyclopropyl]octanoate
CID 71679970

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-10-(2-hexylcyclopropyl)decanoate?
The IUPAC name of methyl 2-acetyloxy-10-(2-hexylcyclopropyl)decanoate (CID 544394) is methyl 2-acetyloxy-10-(2-hexylcyclopropyl)decanoate.
What is the SMILES notation for methyl 2-acetyloxy-10-(2-hexylcyclopropyl)decanoate?
The canonical SMILES for methyl 2-acetyloxy-10-(2-hexylcyclopropyl)decanoate is CCCCCCC1CC1CCCCCCCCC(OC(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetyloxy-10-(2-hexylcyclopropyl)decanoate?
The InChIKey is KIUBLRPQWMMKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-4-5-6-11-14-19-17-20(19)15-12-9-7-8-10-13-16-21(22(24)25-3)26-18(2)23/h19-21H,4-17H2,1-3H3.
What are the key properties of methyl 2-acetyloxy-10-(2-hexylcyclopropyl)decanoate?
methyl 2-acetyloxy-10-(2-hexylcyclopropyl)decanoate has a molecular weight of 368.56 g/mol, XLogP of 5.82, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-10-(2-hexylcyclopropyl)decanoate is sourced from PubChem (CID 544394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).