3-hydroxy-3-phenylmethoxycarbonylhex-5-enoic acid

C14H16O5 — CID 67043479

IUPAC3-hydroxy-3-phenylmethoxycarbonylhex-5-enoic acid
SMILESC=CCC(O)(CC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H16O5/c1-2-8-14(18,9-12(15)16)13(17)19-10-11-6-4-3-5-7-11/h2-7,18H,1,8-10H2,(H,15,16)
InChIKeyGYCRSTHQRDLYEX-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.51
Rot. Bonds7

About 3-hydroxy-3-phenylmethoxycarbonylhex-5-enoic acid

3-hydroxy-3-phenylmethoxycarbonylhex-5-enoic acid (PubChem CID 67043479) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-hydroxy-3-phenylmethoxycarbonylhex-5-enoic acid.

Molecular Properties

Compound Name3-hydroxy-3-phenylmethoxycarbonylhex-5-enoic acid
PubChem CID67043479
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name3-hydroxy-3-phenylmethoxycarbonylhex-5-enoic acid
SMILESC=CCC(O)(CC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H16O5/c1-2-8-14(18,9-12(15)16)13(17)19-10-11-6-4-3-5-7-11/h2-7,18H,1,8-10H2,(H,15,16)
InChIKeyGYCRSTHQRDLYEX-UHFFFAOYSA-N
XLogP1.51
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-hydroxy-3-phenylmethoxycarbonylhex-5-enoic acid
CID 24879672
dibenzyl 2-phenyl-2-prop-2-enylpropanedioate
CID 171777576
4,4,4-trifluoro-3-phenylmethoxycarbonyl-3-(trifluoromethyl)butanoic acid
CID 59783429
dibenzyl (2R)-2-benzyl-2-hydroxybutanedioate
CID 102160237
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl but-3-enoate
CID 11019385
benzyl (2S)-2-hydroxy-2-phenylbutanoate
CID 155930279
(2R)-2-ethoxycarbonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid
CID 11823394
benzyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
CID 102490550
benzyl N-(2-phenylethyl)-N-prop-2-enylcarbamate
CID 102443361
benzyl hydrogen carbonate;prop-2-enoic acid
CID 68849942
methyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 18648848

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-phenylmethoxycarbonylhex-5-enoic acid?
The IUPAC name of 3-hydroxy-3-phenylmethoxycarbonylhex-5-enoic acid (CID 67043479) is 3-hydroxy-3-phenylmethoxycarbonylhex-5-enoic acid.
What is the SMILES notation for 3-hydroxy-3-phenylmethoxycarbonylhex-5-enoic acid?
The canonical SMILES for 3-hydroxy-3-phenylmethoxycarbonylhex-5-enoic acid is C=CCC(O)(CC(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of 3-hydroxy-3-phenylmethoxycarbonylhex-5-enoic acid?
The InChIKey is GYCRSTHQRDLYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-2-8-14(18,9-12(15)16)13(17)19-10-11-6-4-3-5-7-11/h2-7,18H,1,8-10H2,(H,15,16).
What are the key properties of 3-hydroxy-3-phenylmethoxycarbonylhex-5-enoic acid?
3-hydroxy-3-phenylmethoxycarbonylhex-5-enoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-phenylmethoxycarbonylhex-5-enoic acid is sourced from PubChem (CID 67043479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).