(3,7,9,11,13-pentaacetyloxy-4,8,12-trimethyltridecyl) acetate

C28H46O12 — CID 538926

IUPAC(3,7,9,11,13-pentaacetyloxy-4,8,12-trimethyltridecyl) acetate
SMILESCC(=O)OCCC(OC(C)=O)C(C)CCC(OC(C)=O)C(C)C(CC(OC(C)=O)C(C)COC(C)=O)OC(C)=O
InChIInChI=1S/C28H46O12/c1-16(25(37-21(6)31)12-13-35-19(4)29)10-11-26(38-22(7)32)18(3)28(40-24(9)34)14-27(39-23(8)33)17(2)15-36-20(5)30/h16-18,25-28H,10-15H2,1-9H3
InChIKeyGYOSRSDOZMRABT-UHFFFAOYSA-N
MW574.66 g/mol
LogP3.31
Rot. Bonds18

About (3,7,9,11,13-pentaacetyloxy-4,8,12-trimethyltridecyl) acetate

(3,7,9,11,13-pentaacetyloxy-4,8,12-trimethyltridecyl) acetate (PubChem CID 538926) has the molecular formula C28H46O12 and a molecular weight of 574.66 g/mol. Its IUPAC name is (3,7,9,11,13-pentaacetyloxy-4,8,12-trimethyltridecyl) acetate.

Molecular Properties

Compound Name(3,7,9,11,13-pentaacetyloxy-4,8,12-trimethyltridecyl) acetate
PubChem CID538926
Molecular FormulaC28H46O12
Molecular Weight574.66 g/mol
Exact Mass574.30
IUPAC Name(3,7,9,11,13-pentaacetyloxy-4,8,12-trimethyltridecyl) acetate
SMILESCC(=O)OCCC(OC(C)=O)C(C)CCC(OC(C)=O)C(C)C(CC(OC(C)=O)C(C)COC(C)=O)OC(C)=O
InChIInChI=1S/C28H46O12/c1-16(25(37-21(6)31)12-13-35-19(4)29)10-11-26(38-22(7)32)18(3)28(40-24(9)34)14-27(39-23(8)33)17(2)15-36-20(5)30/h16-18,25-28H,10-15H2,1-9H3
InChIKeyGYOSRSDOZMRABT-UHFFFAOYSA-N
XLogP3.31
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.66
LogP ≤ 53.31
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

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5-Acetoxy-19-methylnonacosane
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(1s,2r,6r,10r)-1,2,6,10-Tetramethyldodecyl propanoate
CID 5459485
3,7,11-Trimethyl-2-tridecyl propionate
CID 78391167
2,3-di-O-Phytanyl-sn-glycerol acetate
CID 92036146
2,3-di-O-Sesterterpanyl-sn-glycerol acetate
CID 132993935
H-shaped caldarchaeol diacetate
CID 134766839
(2s,3r,7r)-3,7-Dimethyl-2-tridecanyl acetate
CID 10015995

Frequently Asked Questions

What is the IUPAC name of (3,7,9,11,13-pentaacetyloxy-4,8,12-trimethyltridecyl) acetate?
The IUPAC name of (3,7,9,11,13-pentaacetyloxy-4,8,12-trimethyltridecyl) acetate (CID 538926) is (3,7,9,11,13-pentaacetyloxy-4,8,12-trimethyltridecyl) acetate.
What is the SMILES notation for (3,7,9,11,13-pentaacetyloxy-4,8,12-trimethyltridecyl) acetate?
The canonical SMILES for (3,7,9,11,13-pentaacetyloxy-4,8,12-trimethyltridecyl) acetate is CC(=O)OCCC(OC(C)=O)C(C)CCC(OC(C)=O)C(C)C(CC(OC(C)=O)C(C)COC(C)=O)OC(C)=O.
What is the InChIKey of (3,7,9,11,13-pentaacetyloxy-4,8,12-trimethyltridecyl) acetate?
The InChIKey is GYOSRSDOZMRABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O12/c1-16(25(37-21(6)31)12-13-35-19(4)29)10-11-26(38-22(7)32)18(3)28(40-24(9)34)14-27(39-23(8)33)17(2)15-36-20(5)30/h16-18,25-28H,10-15H2,1-9H3.
What are the key properties of (3,7,9,11,13-pentaacetyloxy-4,8,12-trimethyltridecyl) acetate?
(3,7,9,11,13-pentaacetyloxy-4,8,12-trimethyltridecyl) acetate has a molecular weight of 574.66 g/mol, XLogP of 3.31, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7,9,11,13-pentaacetyloxy-4,8,12-trimethyltridecyl) acetate is sourced from PubChem (CID 538926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).