(E,4R)-5-[(2S)-2-[(E,2R)-4-carboxy-2-methylbut-3-enoxy]-3-[(2S)-2-hydroxypropoxy]propoxy]-4-methylpent-2-enoic acid

C18H30O8 — CID 124934743

IUPAC(E,4R)-5-[(2S)-2-[(E,2R)-4-carboxy-2-methylbut-3-enoxy]-3-[(2S)-2-hydroxypropoxy]propoxy]-4-methylpent-2-enoic acid
SMILESC[C@H](O)COC[C@H](COC[C@H](C)/C=C/C(=O)O)OC[C@H](C)/C=C/C(=O)O
InChIInChI=1S/C18H30O8/c1-13(4-6-17(20)21)8-24-11-16(12-25-10-15(3)19)26-9-14(2)5-7-18(22)23/h4-7,13-16,19H,8-12H2,1-3H3,(H,20,21)(H,22,23)/b6-4+,7-5+/t13-,14-,15+,16+/m1/s1
InChIKeyRBRODUAWCHJULQ-LGPAVWMRSA-N
MW374.43 g/mol
LogP1.34
Rot. Bonds15

About (E,4R)-5-[(2S)-2-[(E,2R)-4-carboxy-2-methylbut-3-enoxy]-3-[(2S)-2-hydroxypropoxy]propoxy]-4-methylpent-2-enoic acid

(E,4R)-5-[(2S)-2-[(E,2R)-4-carboxy-2-methylbut-3-enoxy]-3-[(2S)-2-hydroxypropoxy]propoxy]-4-methylpent-2-enoic acid (PubChem CID 124934743) has the molecular formula C18H30O8 and a molecular weight of 374.43 g/mol. Its IUPAC name is (E,4R)-5-[(2S)-2-[(E,2R)-4-carboxy-2-methylbut-3-enoxy]-3-[(2S)-2-hydroxypropoxy]propoxy]-4-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E,4R)-5-[(2S)-2-[(E,2R)-4-carboxy-2-methylbut-3-enoxy]-3-[(2S)-2-hydroxypropoxy]propoxy]-4-methylpent-2-enoic acid
PubChem CID124934743
Molecular FormulaC18H30O8
Molecular Weight374.43 g/mol
Exact Mass374.19
IUPAC Name(E,4R)-5-[(2S)-2-[(E,2R)-4-carboxy-2-methylbut-3-enoxy]-3-[(2S)-2-hydroxypropoxy]propoxy]-4-methylpent-2-enoic acid
SMILESC[C@H](O)COC[C@H](COC[C@H](C)/C=C/C(=O)O)OC[C@H](C)/C=C/C(=O)O
InChIInChI=1S/C18H30O8/c1-13(4-6-17(20)21)8-24-11-16(12-25-10-15(3)19)26-9-14(2)5-7-18(22)23/h4-7,13-16,19H,8-12H2,1-3H3,(H,20,21)(H,22,23)/b6-4+,7-5+/t13-,14-,15+,16+/m1/s1
InChIKeyRBRODUAWCHJULQ-LGPAVWMRSA-N
XLogP1.34
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4R)-5-[(2S)-2-[(E,2R)-4-carboxy-2-methylbut-3-enoxy]-3-[(2S)-2-hydroxypropoxy]propoxy]-4-methylpent-2-enoic acid?
The IUPAC name of (E,4R)-5-[(2S)-2-[(E,2R)-4-carboxy-2-methylbut-3-enoxy]-3-[(2S)-2-hydroxypropoxy]propoxy]-4-methylpent-2-enoic acid (CID 124934743) is (E,4R)-5-[(2S)-2-[(E,2R)-4-carboxy-2-methylbut-3-enoxy]-3-[(2S)-2-hydroxypropoxy]propoxy]-4-methylpent-2-enoic acid.
What is the SMILES notation for (E,4R)-5-[(2S)-2-[(E,2R)-4-carboxy-2-methylbut-3-enoxy]-3-[(2S)-2-hydroxypropoxy]propoxy]-4-methylpent-2-enoic acid?
The canonical SMILES for (E,4R)-5-[(2S)-2-[(E,2R)-4-carboxy-2-methylbut-3-enoxy]-3-[(2S)-2-hydroxypropoxy]propoxy]-4-methylpent-2-enoic acid is C[C@H](O)COC[C@H](COC[C@H](C)/C=C/C(=O)O)OC[C@H](C)/C=C/C(=O)O.
What is the InChIKey of (E,4R)-5-[(2S)-2-[(E,2R)-4-carboxy-2-methylbut-3-enoxy]-3-[(2S)-2-hydroxypropoxy]propoxy]-4-methylpent-2-enoic acid?
The InChIKey is RBRODUAWCHJULQ-LGPAVWMRSA-N. The full InChI is InChI=1S/C18H30O8/c1-13(4-6-17(20)21)8-24-11-16(12-25-10-15(3)19)26-9-14(2)5-7-18(22)23/h4-7,13-16,19H,8-12H2,1-3H3,(H,20,21)(H,22,23)/b6-4+,7-5+/t13-,14-,15+,16+/m1/s1.
What are the key properties of (E,4R)-5-[(2S)-2-[(E,2R)-4-carboxy-2-methylbut-3-enoxy]-3-[(2S)-2-hydroxypropoxy]propoxy]-4-methylpent-2-enoic acid?
(E,4R)-5-[(2S)-2-[(E,2R)-4-carboxy-2-methylbut-3-enoxy]-3-[(2S)-2-hydroxypropoxy]propoxy]-4-methylpent-2-enoic acid has a molecular weight of 374.43 g/mol, XLogP of 1.34, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-5-[(2S)-2-[(E,2R)-4-carboxy-2-methylbut-3-enoxy]-3-[(2S)-2-hydroxypropoxy]propoxy]-4-methylpent-2-enoic acid is sourced from PubChem (CID 124934743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).