(4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-3-yl) 2-methylpropanoate

C19H26O5 — CID 163017566

IUPAC(4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-3-yl) 2-methylpropanoate
SMILESC=C1C(=O)OC2C=C(C)CCC3OC3(C)C(OC(=O)C(C)C)CC12
InChIInChI=1S/C19H26O5/c1-10(2)17(20)23-16-9-13-12(4)18(21)22-14(13)8-11(3)6-7-15-19(16,5)24-15/h8,10,13-16H,4,6-7,9H2,1-3,5H3
InChIKeyBGUBTIGWBFXLGY-UHFFFAOYSA-N
MW334.41 g/mol
LogP2.94
Rot. Bonds2

About (4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-3-yl) 2-methylpropanoate

(4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-3-yl) 2-methylpropanoate (PubChem CID 163017566) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is (4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-3-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-3-yl) 2-methylpropanoate
PubChem CID163017566
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name(4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-3-yl) 2-methylpropanoate
SMILESC=C1C(=O)OC2C=C(C)CCC3OC3(C)C(OC(=O)C(C)C)CC12
InChIInChI=1S/C19H26O5/c1-10(2)17(20)23-16-9-13-12(4)18(21)22-14(13)8-11(3)6-7-15-19(16,5)24-15/h8,10,13-16H,4,6-7,9H2,1-3,5H3
InChIKeyBGUBTIGWBFXLGY-UHFFFAOYSA-N
XLogP2.94
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(9Z)-4,9-dimethyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one
CID 101282035
[(3aS,4S,5R,6E,10E,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 163026555
(6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl) acetate
CID 73189398
[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] 2-methylpropanoate
CID 5281510
(1S,4S,6S,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-dien-17-one
CID 15602592
(1S,4R,6R,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-diene-3,17-dione
CID 102275968
(1S,4S,6S,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-diene-3,17-dione
CID 162901986
[(3aS,6E,8R,9S,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 162891451
[(3aS,5S,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-5-yl] acetate
CID 46930774
[(1S,4R,6R,8S,9Z,11R)-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-8-yl] acetate
CID 162866227
(3aR,6E,8S,10E)-8-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 118701730
(3aS,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 6436243

Frequently Asked Questions

What is the IUPAC name of (4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-3-yl) 2-methylpropanoate?
The IUPAC name of (4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-3-yl) 2-methylpropanoate (CID 163017566) is (4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-3-yl) 2-methylpropanoate.
What is the SMILES notation for (4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-3-yl) 2-methylpropanoate?
The canonical SMILES for (4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-3-yl) 2-methylpropanoate is C=C1C(=O)OC2C=C(C)CCC3OC3(C)C(OC(=O)C(C)C)CC12.
What is the InChIKey of (4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-3-yl) 2-methylpropanoate?
The InChIKey is BGUBTIGWBFXLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O5/c1-10(2)17(20)23-16-9-13-12(4)18(21)22-14(13)8-11(3)6-7-15-19(16,5)24-15/h8,10,13-16H,4,6-7,9H2,1-3,5H3.
What are the key properties of (4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-3-yl) 2-methylpropanoate?
(4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-3-yl) 2-methylpropanoate has a molecular weight of 334.41 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-3-yl) 2-methylpropanoate is sourced from PubChem (CID 163017566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).