ethyl (3R)-3-hydroxy-2,2-dimethylhexa-4,5-dienoate

C10H16O3 — CID 134856908

IUPACethyl (3R)-3-hydroxy-2,2-dimethylhexa-4,5-dienoate
SMILESC=C=C[C@@H](O)C(C)(C)C(=O)OCC
InChIInChI=1S/C10H16O3/c1-5-7-8(11)10(3,4)9(12)13-6-2/h7-8,11H,1,6H2,2-4H3/t8-/m1/s1
InChIKeyNODRFVNACJNSDJ-MRVPVSSYSA-N
MW184.23 g/mol
LogP1.28
Rot. Bonds4

About ethyl (3R)-3-hydroxy-2,2-dimethylhexa-4,5-dienoate

ethyl (3R)-3-hydroxy-2,2-dimethylhexa-4,5-dienoate (PubChem CID 134856908) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is ethyl (3R)-3-hydroxy-2,2-dimethylhexa-4,5-dienoate.

Molecular Properties

Compound Nameethyl (3R)-3-hydroxy-2,2-dimethylhexa-4,5-dienoate
PubChem CID134856908
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nameethyl (3R)-3-hydroxy-2,2-dimethylhexa-4,5-dienoate
SMILESC=C=C[C@@H](O)C(C)(C)C(=O)OCC
InChIInChI=1S/C10H16O3/c1-5-7-8(11)10(3,4)9(12)13-6-2/h7-8,11H,1,6H2,2-4H3/t8-/m1/s1
InChIKeyNODRFVNACJNSDJ-MRVPVSSYSA-N
XLogP1.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (R)-3-hydroxypent-4-enoate
CID 10975952
Tert-butyl 3-hydroxypent-4-enoate
CID 11769016
4-Pentenoic acid, 3-hydroxy-2,2-dimethyl-, ethyl ester
CID 11321232
Ethyl 2-ethyl-3-hydroxypent-4-enoate
CID 18539688
Tert-butyl 3-hydroxy-2-methylpent-4-enoate
CID 23372215
ethyl (2R)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299649
ethyl (2S)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299650
[(3S)-3-hydroxypent-4-enyl] 2,2-dimethylpropanoate
CID 56954179
ethyl (2S,3S)-3-hydroxy-2-methylpent-4-enoate
CID 57337738
Isobutyl erythro,threo-3-hydroxy-2-methyl-4-pentenoate
CID 73196157
Propan-2-yl 3-hydroxypent-4-enoate
CID 85599334
Ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,6,6-trimethylhepta-3,4-dienoate
CID 134916422

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-hydroxy-2,2-dimethylhexa-4,5-dienoate?
The IUPAC name of ethyl (3R)-3-hydroxy-2,2-dimethylhexa-4,5-dienoate (CID 134856908) is ethyl (3R)-3-hydroxy-2,2-dimethylhexa-4,5-dienoate.
What is the SMILES notation for ethyl (3R)-3-hydroxy-2,2-dimethylhexa-4,5-dienoate?
The canonical SMILES for ethyl (3R)-3-hydroxy-2,2-dimethylhexa-4,5-dienoate is C=C=C[C@@H](O)C(C)(C)C(=O)OCC.
What is the InChIKey of ethyl (3R)-3-hydroxy-2,2-dimethylhexa-4,5-dienoate?
The InChIKey is NODRFVNACJNSDJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-7-8(11)10(3,4)9(12)13-6-2/h7-8,11H,1,6H2,2-4H3/t8-/m1/s1.
What are the key properties of ethyl (3R)-3-hydroxy-2,2-dimethylhexa-4,5-dienoate?
ethyl (3R)-3-hydroxy-2,2-dimethylhexa-4,5-dienoate has a molecular weight of 184.23 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-hydroxy-2,2-dimethylhexa-4,5-dienoate is sourced from PubChem (CID 134856908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).