methyl 3-ethyl-2-hydroxy-2-propan-2-ylheptanoate

C13H26O3 — CID 79298011

IUPACmethyl 3-ethyl-2-hydroxy-2-propan-2-ylheptanoate
SMILESCCCCC(CC)C(O)(C(=O)OC)C(C)C
InChIInChI=1S/C13H26O3/c1-6-8-9-11(7-2)13(15,10(3)4)12(14)16-5/h10-11,15H,6-9H2,1-5H3
InChIKeyUQCBNVRYKBVQQX-UHFFFAOYSA-N
MW230.35 g/mol
LogP2.76
Rot. Bonds7

About methyl 3-ethyl-2-hydroxy-2-propan-2-ylheptanoate

methyl 3-ethyl-2-hydroxy-2-propan-2-ylheptanoate (PubChem CID 79298011) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is methyl 3-ethyl-2-hydroxy-2-propan-2-ylheptanoate.

Molecular Properties

Compound Namemethyl 3-ethyl-2-hydroxy-2-propan-2-ylheptanoate
PubChem CID79298011
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Namemethyl 3-ethyl-2-hydroxy-2-propan-2-ylheptanoate
SMILESCCCCC(CC)C(O)(C(=O)OC)C(C)C
InChIInChI=1S/C13H26O3/c1-6-8-9-11(7-2)13(15,10(3)4)12(14)16-5/h10-11,15H,6-9H2,1-5H3
InChIKeyUQCBNVRYKBVQQX-UHFFFAOYSA-N
XLogP2.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-hydroxy-3-methyl-2-propan-2-yloctanoate
CID 80558570
methyl 2,2,3-trimethylheptanoate
CID 87200659
methyl 2-(heptan-3-ylamino)-2-methylpropanoate
CID 63944358
methyl 3-decyl-2,2-dimethyltridecanoate
CID 175420774
methyl 2-(butan-2-ylamino)-2-ethylhexanoate
CID 63953250
methyl 2-(butan-2-ylamino)-2-methylheptanoate
CID 80557745
2-hydroxy-3,4-dimethyl-2-propan-2-ylhexanoic acid
CID 79303592
dimethyl 2-decan-2-yl-2-methylpropanedioate
CID 139764919
methyl 2,2,3-trimethylhexadecanoate
CID 87793421
3-ethyl-2,2-dimethylheptane
CID 20686447
methyl 2-propan-2-yl-2-silyldecanoate
CID 174849374
5-butylnonan-5-yl methyl carbonate
CID 141441033

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-2-hydroxy-2-propan-2-ylheptanoate?
The IUPAC name of methyl 3-ethyl-2-hydroxy-2-propan-2-ylheptanoate (CID 79298011) is methyl 3-ethyl-2-hydroxy-2-propan-2-ylheptanoate.
What is the SMILES notation for methyl 3-ethyl-2-hydroxy-2-propan-2-ylheptanoate?
The canonical SMILES for methyl 3-ethyl-2-hydroxy-2-propan-2-ylheptanoate is CCCCC(CC)C(O)(C(=O)OC)C(C)C.
What is the InChIKey of methyl 3-ethyl-2-hydroxy-2-propan-2-ylheptanoate?
The InChIKey is UQCBNVRYKBVQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-6-8-9-11(7-2)13(15,10(3)4)12(14)16-5/h10-11,15H,6-9H2,1-5H3.
What are the key properties of methyl 3-ethyl-2-hydroxy-2-propan-2-ylheptanoate?
methyl 3-ethyl-2-hydroxy-2-propan-2-ylheptanoate has a molecular weight of 230.35 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-2-hydroxy-2-propan-2-ylheptanoate is sourced from PubChem (CID 79298011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).