(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(Z)-tetradec-9-enoic acid

C20H34O8 — CID 172739544

IUPAC(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(Z)-tetradec-9-enoic acid
SMILESCCCC/C=C\CCCCCCCC(=O)O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
InChIInChI=1S/C14H26O2.C6H8O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;7-1-2(8)5-3(9)4(10)6(11)12-5/h5-6H,2-4,7-13H2,1H3,(H,15,16);2,5,7-10H,1H2/b6-5-;/t;2-,5+/m.0/s1
InChIKeyIXEXOEOROLCHRQ-CXNIAACKSA-N
MW402.48 g/mol
LogP3.14
Rot. Bonds13

About (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(Z)-tetradec-9-enoic acid

(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(Z)-tetradec-9-enoic acid (PubChem CID 172739544) has the molecular formula C20H34O8 and a molecular weight of 402.48 g/mol. Its IUPAC name is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(Z)-tetradec-9-enoic acid.

Molecular Properties

Compound Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(Z)-tetradec-9-enoic acid
PubChem CID172739544
Molecular FormulaC20H34O8
Molecular Weight402.48 g/mol
Exact Mass402.23
IUPAC Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(Z)-tetradec-9-enoic acid
SMILESCCCC/C=C\CCCCCCCC(=O)O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
InChIInChI=1S/C14H26O2.C6H8O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;7-1-2(8)5-3(9)4(10)6(11)12-5/h5-6H,2-4,7-13H2,1H3,(H,15,16);2,5,7-10H,1H2/b6-5-;/t;2-,5+/m.0/s1
InChIKeyIXEXOEOROLCHRQ-CXNIAACKSA-N
XLogP3.14
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoic acid
CID 66645202
propane-1,2,3-triol;tris(tetradec-9-enoic acid)
CID 173239402
azanium (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 54713594
CID 175868978
CID 175868978
trisodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hydride
CID 173003936
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;molecular chlorine
CID 141150592
(E)-tetradec-9-enoic acid
CID 5312402
(E)-hexadec-11-enoic acid
CID 5312413
(E)-tricos-18-enoic acid
CID 20847589
(E)-nonadec-14-enoic acid
CID 101410255
sodium (Z)-18-[(2R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]octadec-9-enoate
CID 162373575
tris((Z)-octadec-9-enoic acid);heptakis(propane-1,2,3-triol)
CID 160707384

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(Z)-tetradec-9-enoic acid?
The IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(Z)-tetradec-9-enoic acid (CID 172739544) is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(Z)-tetradec-9-enoic acid.
What is the SMILES notation for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(Z)-tetradec-9-enoic acid?
The canonical SMILES for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(Z)-tetradec-9-enoic acid is CCCC/C=C\CCCCCCCC(=O)O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.
What is the InChIKey of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(Z)-tetradec-9-enoic acid?
The InChIKey is IXEXOEOROLCHRQ-CXNIAACKSA-N. The full InChI is InChI=1S/C14H26O2.C6H8O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;7-1-2(8)5-3(9)4(10)6(11)12-5/h5-6H,2-4,7-13H2,1H3,(H,15,16);2,5,7-10H,1H2/b6-5-;/t;2-,5+/m.0/s1.
What are the key properties of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(Z)-tetradec-9-enoic acid?
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(Z)-tetradec-9-enoic acid has a molecular weight of 402.48 g/mol, XLogP of 3.14, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(Z)-tetradec-9-enoic acid is sourced from PubChem (CID 172739544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).