(E)-10-(3,5-dihydroxy-6-methyloxan-2-yl)oxyundec-2-enoic acid

C17H30O6 — CID 86289688

IUPAC(E)-10-(3,5-dihydroxy-6-methyloxan-2-yl)oxyundec-2-enoic acid
SMILESCC(CCCCCC/C=C/C(=O)O)OC1OC(C)C(O)CC1O
InChIInChI=1S/C17H30O6/c1-12(9-7-5-3-4-6-8-10-16(20)21)22-17-15(19)11-14(18)13(2)23-17/h8,10,12-15,17-19H,3-7,9,11H2,1-2H3,(H,20,21)/b10-8+
InChIKeyNEVPBIQTDNVVMK-CSKARUKUSA-N
MW330.42 g/mol
LogP2.23
Rot. Bonds10

About (E)-10-(3,5-dihydroxy-6-methyloxan-2-yl)oxyundec-2-enoic acid

(E)-10-(3,5-dihydroxy-6-methyloxan-2-yl)oxyundec-2-enoic acid (PubChem CID 86289688) has the molecular formula C17H30O6 and a molecular weight of 330.42 g/mol. Its IUPAC name is (E)-10-(3,5-dihydroxy-6-methyloxan-2-yl)oxyundec-2-enoic acid.

Molecular Properties

Compound Name(E)-10-(3,5-dihydroxy-6-methyloxan-2-yl)oxyundec-2-enoic acid
PubChem CID86289688
Molecular FormulaC17H30O6
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Name(E)-10-(3,5-dihydroxy-6-methyloxan-2-yl)oxyundec-2-enoic acid
SMILESCC(CCCCCC/C=C/C(=O)O)OC1OC(C)C(O)CC1O
InChIInChI=1S/C17H30O6/c1-12(9-7-5-3-4-6-8-10-16(20)21)22-17-15(19)11-14(18)13(2)23-17/h8,10,12-15,17-19H,3-7,9,11H2,1-2H3,(H,20,21)/b10-8+
InChIKeyNEVPBIQTDNVVMK-CSKARUKUSA-N
XLogP2.23
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-10-(3,5-dihydroxy-6-methyloxan-2-yl)oxyundec-2-enoic acid?
The IUPAC name of (E)-10-(3,5-dihydroxy-6-methyloxan-2-yl)oxyundec-2-enoic acid (CID 86289688) is (E)-10-(3,5-dihydroxy-6-methyloxan-2-yl)oxyundec-2-enoic acid.
What is the SMILES notation for (E)-10-(3,5-dihydroxy-6-methyloxan-2-yl)oxyundec-2-enoic acid?
The canonical SMILES for (E)-10-(3,5-dihydroxy-6-methyloxan-2-yl)oxyundec-2-enoic acid is CC(CCCCCC/C=C/C(=O)O)OC1OC(C)C(O)CC1O.
What is the InChIKey of (E)-10-(3,5-dihydroxy-6-methyloxan-2-yl)oxyundec-2-enoic acid?
The InChIKey is NEVPBIQTDNVVMK-CSKARUKUSA-N. The full InChI is InChI=1S/C17H30O6/c1-12(9-7-5-3-4-6-8-10-16(20)21)22-17-15(19)11-14(18)13(2)23-17/h8,10,12-15,17-19H,3-7,9,11H2,1-2H3,(H,20,21)/b10-8+.
What are the key properties of (E)-10-(3,5-dihydroxy-6-methyloxan-2-yl)oxyundec-2-enoic acid?
(E)-10-(3,5-dihydroxy-6-methyloxan-2-yl)oxyundec-2-enoic acid has a molecular weight of 330.42 g/mol, XLogP of 2.23, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-10-(3,5-dihydroxy-6-methyloxan-2-yl)oxyundec-2-enoic acid is sourced from PubChem (CID 86289688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).