(3,5,7,9,11-pentaacetyloxy-10-methylundecyl) acetate

C24H38O12 — CID 540666

IUPAC(3,5,7,9,11-pentaacetyloxy-10-methylundecyl) acetate
SMILESCC(=O)OCCC(CC(CC(CC(OC(C)=O)C(C)COC(C)=O)OC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C24H38O12/c1-14(13-32-16(3)26)24(36-20(7)30)12-23(35-19(6)29)11-22(34-18(5)28)10-21(33-17(4)27)8-9-31-15(2)25/h14,21-24H,8-13H2,1-7H3
InChIKeyILUSEYGLXOBMSZ-UHFFFAOYSA-N
MW518.56 g/mol
LogP2.04
Rot. Bonds16

About (3,5,7,9,11-pentaacetyloxy-10-methylundecyl) acetate

(3,5,7,9,11-pentaacetyloxy-10-methylundecyl) acetate (PubChem CID 540666) has the molecular formula C24H38O12 and a molecular weight of 518.56 g/mol. Its IUPAC name is (3,5,7,9,11-pentaacetyloxy-10-methylundecyl) acetate.

Molecular Properties

Compound Name(3,5,7,9,11-pentaacetyloxy-10-methylundecyl) acetate
PubChem CID540666
Molecular FormulaC24H38O12
Molecular Weight518.56 g/mol
Exact Mass518.24
IUPAC Name(3,5,7,9,11-pentaacetyloxy-10-methylundecyl) acetate
SMILESCC(=O)OCCC(CC(CC(CC(OC(C)=O)C(C)COC(C)=O)OC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C24H38O12/c1-14(13-32-16(3)26)24(36-20(7)30)12-23(35-19(6)29)11-22(34-18(5)28)10-21(33-17(4)27)8-9-31-15(2)25/h14,21-24H,8-13H2,1-7H3
InChIKeyILUSEYGLXOBMSZ-UHFFFAOYSA-N
XLogP2.04
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1,3-Octanediol, 2-methyl-, 1,3-diacetate
CID 106737
(2S,3S,7S)-3,7-dimethylpentadecan-2-yl acetate
CID 11098563
Acetic acid 1,2,6-trimethyltetradecyl ester
CID 11077394
(2s,3r,7r)-3,7-Dimethyl-2-tridecanyl acetate
CID 10015995
(2s,3s,7r)-3,7-Dimethylpentadecan-2-yl acetate
CID 10946465
(2s,3r,7r,9s)-3,7,9-Trimethyl-2-tridecyl acetate
CID 11173642
(2s,3r,7r)-3,7-Dimethyl-2-pentadecyl acetate
CID 12799824
3,7-Dimethyl-2-tridecanyl acetate
CID 15536533
Dimethylpentadecan-2-yl acetate
CID 23161382
[3,4,5-Triacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate
CID 58743771
1-(3-Methylhexyl)-octyl acetate
CID 87224859
1-(3-Methylhexyl)-4-methylheptyl acetate
CID 87224928

Frequently Asked Questions

What is the IUPAC name of (3,5,7,9,11-pentaacetyloxy-10-methylundecyl) acetate?
The IUPAC name of (3,5,7,9,11-pentaacetyloxy-10-methylundecyl) acetate (CID 540666) is (3,5,7,9,11-pentaacetyloxy-10-methylundecyl) acetate.
What is the SMILES notation for (3,5,7,9,11-pentaacetyloxy-10-methylundecyl) acetate?
The canonical SMILES for (3,5,7,9,11-pentaacetyloxy-10-methylundecyl) acetate is CC(=O)OCCC(CC(CC(CC(OC(C)=O)C(C)COC(C)=O)OC(C)=O)OC(C)=O)OC(C)=O.
What is the InChIKey of (3,5,7,9,11-pentaacetyloxy-10-methylundecyl) acetate?
The InChIKey is ILUSEYGLXOBMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O12/c1-14(13-32-16(3)26)24(36-20(7)30)12-23(35-19(6)29)11-22(34-18(5)28)10-21(33-17(4)27)8-9-31-15(2)25/h14,21-24H,8-13H2,1-7H3.
What are the key properties of (3,5,7,9,11-pentaacetyloxy-10-methylundecyl) acetate?
(3,5,7,9,11-pentaacetyloxy-10-methylundecyl) acetate has a molecular weight of 518.56 g/mol, XLogP of 2.04, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,7,9,11-pentaacetyloxy-10-methylundecyl) acetate is sourced from PubChem (CID 540666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).