(E,2R,4R)-6-[(2S,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid

C16H28O4 — CID 163011816

IUPAC(E,2R,4R)-6-[(2S,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid
SMILESC/C(=C\[C@H](C)C[C@@H](C)C(=O)O)[C@@H]1CC[C@@](C)([C@@H](C)O)O1
InChIInChI=1S/C16H28O4/c1-10(9-12(3)15(18)19)8-11(2)14-6-7-16(5,20-14)13(4)17/h8,10,12-14,17H,6-7,9H2,1-5H3,(H,18,19)/b11-8+/t10-,12+,13+,14-,16-/m0/s1
InChIKeyBVFQDPRIMUDOQZ-OYYYXUGZSA-N
MW284.40 g/mol
LogP3.00
Rot. Bonds6

About (E,2R,4R)-6-[(2S,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid

(E,2R,4R)-6-[(2S,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid (PubChem CID 163011816) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (E,2R,4R)-6-[(2S,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid.

Molecular Properties

Compound Name(E,2R,4R)-6-[(2S,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid
PubChem CID163011816
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(E,2R,4R)-6-[(2S,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid
SMILESC/C(=C\[C@H](C)C[C@@H](C)C(=O)O)[C@@H]1CC[C@@](C)([C@@H](C)O)O1
InChIInChI=1S/C16H28O4/c1-10(9-12(3)15(18)19)8-11(2)14-6-7-16(5,20-14)13(4)17/h8,10,12-14,17H,6-7,9H2,1-5H3,(H,18,19)/b11-8+/t10-,12+,13+,14-,16-/m0/s1
InChIKeyBVFQDPRIMUDOQZ-OYYYXUGZSA-N
XLogP3.00
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (E,2R,4R)-6-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate
CID 162934694
methyl (E,2R,4S)-6-[(2S,5R,6R)-5-hydroxy-5,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-enoate
CID 163032394
3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 116520691
3-[acetyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methylpropanoic acid
CID 82323209
1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylic acid
CID 129375020
CID 174098586
CID 174098586
4-hydroxy-2-methyl-4-(5-methyloxolan-2-yl)butanoic acid
CID 82839618
3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpropanoic acid
CID 81009039
2-methyl-3-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid
CID 68769763
(5E,9E)-10-[(2R)-5,5-dimethyloxolan-2-yl]-6-methylundeca-5,9-dien-2-one
CID 162882478
2-methyl-5-(2-methylpropyl)oxolane-2-carboxylic acid
CID 130585371
2-[[1-[(1R)-1-hydroxyethyl]cyclopropanecarbonyl]amino]acetic acid
CID 145435288

Frequently Asked Questions

What is the IUPAC name of (E,2R,4R)-6-[(2S,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid?
The IUPAC name of (E,2R,4R)-6-[(2S,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid (CID 163011816) is (E,2R,4R)-6-[(2S,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid.
What is the SMILES notation for (E,2R,4R)-6-[(2S,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid?
The canonical SMILES for (E,2R,4R)-6-[(2S,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid is C/C(=C\[C@H](C)C[C@@H](C)C(=O)O)[C@@H]1CC[C@@](C)([C@@H](C)O)O1.
What is the InChIKey of (E,2R,4R)-6-[(2S,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid?
The InChIKey is BVFQDPRIMUDOQZ-OYYYXUGZSA-N. The full InChI is InChI=1S/C16H28O4/c1-10(9-12(3)15(18)19)8-11(2)14-6-7-16(5,20-14)13(4)17/h8,10,12-14,17H,6-7,9H2,1-5H3,(H,18,19)/b11-8+/t10-,12+,13+,14-,16-/m0/s1.
What are the key properties of (E,2R,4R)-6-[(2S,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid?
(E,2R,4R)-6-[(2S,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid has a molecular weight of 284.40 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,4R)-6-[(2S,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid is sourced from PubChem (CID 163011816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).