(E,4R,7R,8R)-7-(methoxymethoxy)-4,6,8-trimethyl-13-phenylmethoxytridec-5-en-9-yn-2-one

C25H36O4 — CID 11327056

IUPAC(E,4R,7R,8R)-7-(methoxymethoxy)-4,6,8-trimethyl-13-phenylmethoxytridec-5-en-9-yn-2-one
SMILESCOCO[C@@H](/C(C)=C/[C@H](C)CC(C)=O)[C@H](C)C#CCCCOCc1ccccc1
InChIInChI=1S/C25H36O4/c1-20(17-23(4)26)16-22(3)25(29-19-27-5)21(2)12-8-7-11-15-28-18-24-13-9-6-10-14-24/h6,9-10,13-14,16,20-21,25H,7,11,15,17-19H2,1-5H3/b22-16+/t20-,21+,25+/m0/s1
InChIKeyOPBSYOJZUOSVNP-HDOBTFFZSA-N
MW400.56 g/mol
LogP5.17
Rot. Bonds13

About (E,4R,7R,8R)-7-(methoxymethoxy)-4,6,8-trimethyl-13-phenylmethoxytridec-5-en-9-yn-2-one

(E,4R,7R,8R)-7-(methoxymethoxy)-4,6,8-trimethyl-13-phenylmethoxytridec-5-en-9-yn-2-one (PubChem CID 11327056) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is (E,4R,7R,8R)-7-(methoxymethoxy)-4,6,8-trimethyl-13-phenylmethoxytridec-5-en-9-yn-2-one.

Molecular Properties

Compound Name(E,4R,7R,8R)-7-(methoxymethoxy)-4,6,8-trimethyl-13-phenylmethoxytridec-5-en-9-yn-2-one
PubChem CID11327056
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name(E,4R,7R,8R)-7-(methoxymethoxy)-4,6,8-trimethyl-13-phenylmethoxytridec-5-en-9-yn-2-one
SMILESCOCO[C@@H](/C(C)=C/[C@H](C)CC(C)=O)[C@H](C)C#CCCCOCc1ccccc1
InChIInChI=1S/C25H36O4/c1-20(17-23(4)26)16-22(3)25(29-19-27-5)21(2)12-8-7-11-15-28-18-24-13-9-6-10-14-24/h6,9-10,13-14,16,20-21,25H,7,11,15,17-19H2,1-5H3/b22-16+/t20-,21+,25+/m0/s1
InChIKeyOPBSYOJZUOSVNP-HDOBTFFZSA-N
XLogP5.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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[Bis(3-methylbutoxy)methyl]benzene
CID 3024081
(-)-(S,Z)-2-Benzyloxy-7,7-dimethoxy-hept-4-en-3-one
CID 24746755
(-)-(S,E)-2-Benzyloxy-7,7-dimethoxy-hept-4-en-3-one
CID 24747712
[(8E,10E,12E)-14-(phenylmethoxymethoxy)heptadeca-8,10,12-trien-4,6-diynoxy]methoxymethylbenzene
CID 44559596
1-Phenylethyl 2-methylbutyrate
CID 3021157
1-Propanol,2-[(1-oxopropoxy)methoxy]-3-(phenylmethoxy)-,propanoate
CID 9862041
(Diisopropoxymethyl)benzene
CID 10943702
Phenylmethanediol dibutanoate
CID 250135
2-Ethylbutyric acid, 1-phenylpropyl ester
CID 91699432

Frequently Asked Questions

What is the IUPAC name of (E,4R,7R,8R)-7-(methoxymethoxy)-4,6,8-trimethyl-13-phenylmethoxytridec-5-en-9-yn-2-one?
The IUPAC name of (E,4R,7R,8R)-7-(methoxymethoxy)-4,6,8-trimethyl-13-phenylmethoxytridec-5-en-9-yn-2-one (CID 11327056) is (E,4R,7R,8R)-7-(methoxymethoxy)-4,6,8-trimethyl-13-phenylmethoxytridec-5-en-9-yn-2-one.
What is the SMILES notation for (E,4R,7R,8R)-7-(methoxymethoxy)-4,6,8-trimethyl-13-phenylmethoxytridec-5-en-9-yn-2-one?
The canonical SMILES for (E,4R,7R,8R)-7-(methoxymethoxy)-4,6,8-trimethyl-13-phenylmethoxytridec-5-en-9-yn-2-one is COCO[C@@H](/C(C)=C/[C@H](C)CC(C)=O)[C@H](C)C#CCCCOCc1ccccc1.
What is the InChIKey of (E,4R,7R,8R)-7-(methoxymethoxy)-4,6,8-trimethyl-13-phenylmethoxytridec-5-en-9-yn-2-one?
The InChIKey is OPBSYOJZUOSVNP-HDOBTFFZSA-N. The full InChI is InChI=1S/C25H36O4/c1-20(17-23(4)26)16-22(3)25(29-19-27-5)21(2)12-8-7-11-15-28-18-24-13-9-6-10-14-24/h6,9-10,13-14,16,20-21,25H,7,11,15,17-19H2,1-5H3/b22-16+/t20-,21+,25+/m0/s1.
What are the key properties of (E,4R,7R,8R)-7-(methoxymethoxy)-4,6,8-trimethyl-13-phenylmethoxytridec-5-en-9-yn-2-one?
(E,4R,7R,8R)-7-(methoxymethoxy)-4,6,8-trimethyl-13-phenylmethoxytridec-5-en-9-yn-2-one has a molecular weight of 400.56 g/mol, XLogP of 5.17, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,7R,8R)-7-(methoxymethoxy)-4,6,8-trimethyl-13-phenylmethoxytridec-5-en-9-yn-2-one is sourced from PubChem (CID 11327056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).