propan-2-yl 4-(4,6-dioxo-6-propan-2-yloxyhexan-3-yl)oxy-3-oxohexanoate;titanium

C18H30O7Ti — CID 175929918

IUPACpropan-2-yl 4-(4,6-dioxo-6-propan-2-yloxyhexan-3-yl)oxy-3-oxohexanoate;titanium
SMILESCCC(OC(CC)C(=O)CC(=O)OC(C)C)C(=O)CC(=O)OC(C)C.[Ti]
InChIInChI=1S/C18H30O7.Ti/c1-7-15(13(19)9-17(21)23-11(3)4)25-16(8-2)14(20)10-18(22)24-12(5)6;/h11-12,15-16H,7-10H2,1-6H3;
InChIKeyNFPXJDZMOUCYCU-UHFFFAOYSA-N
MW406.30 g/mol
LogP2.38
Rot. Bonds12

About propan-2-yl 4-(4,6-dioxo-6-propan-2-yloxyhexan-3-yl)oxy-3-oxohexanoate;titanium

propan-2-yl 4-(4,6-dioxo-6-propan-2-yloxyhexan-3-yl)oxy-3-oxohexanoate;titanium (PubChem CID 175929918) has the molecular formula C18H30O7Ti and a molecular weight of 406.30 g/mol. Its IUPAC name is propan-2-yl 4-(4,6-dioxo-6-propan-2-yloxyhexan-3-yl)oxy-3-oxohexanoate;titanium.

Molecular Properties

Compound Namepropan-2-yl 4-(4,6-dioxo-6-propan-2-yloxyhexan-3-yl)oxy-3-oxohexanoate;titanium
PubChem CID175929918
Molecular FormulaC18H30O7Ti
Molecular Weight406.30 g/mol
Exact Mass406.15
IUPAC Namepropan-2-yl 4-(4,6-dioxo-6-propan-2-yloxyhexan-3-yl)oxy-3-oxohexanoate;titanium
SMILESCCC(OC(CC)C(=O)CC(=O)OC(C)C)C(=O)CC(=O)OC(C)C.[Ti]
InChIInChI=1S/C18H30O7.Ti/c1-7-15(13(19)9-17(21)23-11(3)4)25-16(8-2)14(20)10-18(22)24-12(5)6;/h11-12,15-16H,7-10H2,1-6H3;
InChIKeyNFPXJDZMOUCYCU-UHFFFAOYSA-N
XLogP2.38
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze propan-2-yl 4-(4,6-dioxo-6-propan-2-yloxyhexan-3-yl)oxy-3-oxohexanoate;titanium with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (4R)-4,5-dimethyl-3-oxohexanoate
CID 58957795
cyclopropane;3-oxo-3-propan-2-yloxypropanoic acid
CID 175553635
propan-2-yl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate
CID 129026244
propan-2-one;propan-2-yl propanoate
CID 161266557
propan-2-yl 3-oxononanoate
CID 57126461
dibutan-2-yl 2-oxobutanedioate
CID 90921286
propan-2-yl 2-(fluoroamino)acetate
CID 89108971
bis(4-[2-(1-carboxylato-2-oxopentan-3-yl)oxypropoxy]-3-oxohexanoate);titanium(4+)
CID 175727695
butan-2-yl 4-chloro-3-oxobutanoate
CID 21149625
3-O-(1,3-dihydroxypropyl) 1-O-propan-2-yl propanedioate
CID 141353445
propan-2-yl 2-methoxycarbonyloxyacetate
CID 139642714
3-(2-chloroacetyl)oxy-2-methylidenepentanoic acid
CID 88779410

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(4,6-dioxo-6-propan-2-yloxyhexan-3-yl)oxy-3-oxohexanoate;titanium?
The IUPAC name of propan-2-yl 4-(4,6-dioxo-6-propan-2-yloxyhexan-3-yl)oxy-3-oxohexanoate;titanium (CID 175929918) is propan-2-yl 4-(4,6-dioxo-6-propan-2-yloxyhexan-3-yl)oxy-3-oxohexanoate;titanium.
What is the SMILES notation for propan-2-yl 4-(4,6-dioxo-6-propan-2-yloxyhexan-3-yl)oxy-3-oxohexanoate;titanium?
The canonical SMILES for propan-2-yl 4-(4,6-dioxo-6-propan-2-yloxyhexan-3-yl)oxy-3-oxohexanoate;titanium is CCC(OC(CC)C(=O)CC(=O)OC(C)C)C(=O)CC(=O)OC(C)C.[Ti].
What is the InChIKey of propan-2-yl 4-(4,6-dioxo-6-propan-2-yloxyhexan-3-yl)oxy-3-oxohexanoate;titanium?
The InChIKey is NFPXJDZMOUCYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O7.Ti/c1-7-15(13(19)9-17(21)23-11(3)4)25-16(8-2)14(20)10-18(22)24-12(5)6;/h11-12,15-16H,7-10H2,1-6H3;.
What are the key properties of propan-2-yl 4-(4,6-dioxo-6-propan-2-yloxyhexan-3-yl)oxy-3-oxohexanoate;titanium?
propan-2-yl 4-(4,6-dioxo-6-propan-2-yloxyhexan-3-yl)oxy-3-oxohexanoate;titanium has a molecular weight of 406.30 g/mol, XLogP of 2.38, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(4,6-dioxo-6-propan-2-yloxyhexan-3-yl)oxy-3-oxohexanoate;titanium is sourced from PubChem (CID 175929918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).