methyl 3,5,5-trimethyl-3-propan-2-ylheptanoate

C14H28O2 — CID 89027208

IUPACmethyl 3,5,5-trimethyl-3-propan-2-ylheptanoate
SMILESCCC(C)(C)CC(C)(CC(=O)OC)C(C)C
InChIInChI=1S/C14H28O2/c1-8-13(4,5)10-14(6,11(2)3)9-12(15)16-7/h11H,8-10H2,1-7H3
InChIKeyVNFCANFGOISFJX-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.04
Rot. Bonds6

About methyl 3,5,5-trimethyl-3-propan-2-ylheptanoate

methyl 3,5,5-trimethyl-3-propan-2-ylheptanoate (PubChem CID 89027208) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is methyl 3,5,5-trimethyl-3-propan-2-ylheptanoate.

Molecular Properties

Compound Namemethyl 3,5,5-trimethyl-3-propan-2-ylheptanoate
PubChem CID89027208
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Namemethyl 3,5,5-trimethyl-3-propan-2-ylheptanoate
SMILESCCC(C)(C)CC(C)(CC(=O)OC)C(C)C
InChIInChI=1S/C14H28O2/c1-8-13(4,5)10-14(6,11(2)3)9-12(15)16-7/h11H,8-10H2,1-7H3
InChIKeyVNFCANFGOISFJX-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3,3-dimethylpentanoate
CID 3757207
methyl 3-(aminomethyl)-3,4-dimethylhexanoate
CID 66096199
methyl 3-(1-aminoethyl)-5-methoxy-3,5-dimethylhexanoate
CID 66096228
methyl 5-bromo-3,3,5-trimethylheptanoate
CID 89376029
3,5,5-trimethylheptan-3-yl propanoate
CID 126669172
3,5,5-trimethylheptan-3-yl 2-methylpropanoate
CID 126669173
methyl 3,3,7-trimethyl-5-oxooctanoate
CID 96611955
2-methyl-N-(3,5,5-trimethylheptan-3-yl)butanamide
CID 174243287
methyl 3-methyl-3-propylsulfanylbutanoate
CID 88577551
dimethyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate
CID 71430128
dimethyl 2-hydroxy-2-propan-2-ylbutanedioate
CID 3016407
methyl 4-amino-3-cyclopropyl-3-ethylpentanoate
CID 66098958

Frequently Asked Questions

What is the IUPAC name of methyl 3,5,5-trimethyl-3-propan-2-ylheptanoate?
The IUPAC name of methyl 3,5,5-trimethyl-3-propan-2-ylheptanoate (CID 89027208) is methyl 3,5,5-trimethyl-3-propan-2-ylheptanoate.
What is the SMILES notation for methyl 3,5,5-trimethyl-3-propan-2-ylheptanoate?
The canonical SMILES for methyl 3,5,5-trimethyl-3-propan-2-ylheptanoate is CCC(C)(C)CC(C)(CC(=O)OC)C(C)C.
What is the InChIKey of methyl 3,5,5-trimethyl-3-propan-2-ylheptanoate?
The InChIKey is VNFCANFGOISFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-8-13(4,5)10-14(6,11(2)3)9-12(15)16-7/h11H,8-10H2,1-7H3.
What are the key properties of methyl 3,5,5-trimethyl-3-propan-2-ylheptanoate?
methyl 3,5,5-trimethyl-3-propan-2-ylheptanoate has a molecular weight of 228.38 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5,5-trimethyl-3-propan-2-ylheptanoate is sourced from PubChem (CID 89027208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).