2-[(E,6R,10S)-6,10-dihydroxyundec-1-enyl]-4,6-dihydroxybenzoic acid

C18H26O6 — CID 146018246

IUPAC2-[(E,6R,10S)-6,10-dihydroxyundec-1-enyl]-4,6-dihydroxybenzoic acid
SMILESC[C@H](O)CCC[C@H](O)CCC/C=C/c1cc(O)cc(O)c1C(=O)O
InChIInChI=1S/C18H26O6/c1-12(19)6-5-9-14(20)8-4-2-3-7-13-10-15(21)11-16(22)17(13)18(23)24/h3,7,10-12,14,19-22H,2,4-6,8-9H2,1H3,(H,23,24)/b7-3+/t12-,14+/m0/s1
InChIKeyRSYOKTAWJDYBRR-QDKLYSGJSA-N
MW338.40 g/mol
LogP2.89
Rot. Bonds10

About 2-[(E,6R,10S)-6,10-dihydroxyundec-1-enyl]-4,6-dihydroxybenzoic acid

2-[(E,6R,10S)-6,10-dihydroxyundec-1-enyl]-4,6-dihydroxybenzoic acid (PubChem CID 146018246) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is 2-[(E,6R,10S)-6,10-dihydroxyundec-1-enyl]-4,6-dihydroxybenzoic acid.

Molecular Properties

Compound Name2-[(E,6R,10S)-6,10-dihydroxyundec-1-enyl]-4,6-dihydroxybenzoic acid
PubChem CID146018246
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name2-[(E,6R,10S)-6,10-dihydroxyundec-1-enyl]-4,6-dihydroxybenzoic acid
SMILESC[C@H](O)CCC[C@H](O)CCC/C=C/c1cc(O)cc(O)c1C(=O)O
InChIInChI=1S/C18H26O6/c1-12(19)6-5-9-14(20)8-4-2-3-7-13-10-15(21)11-16(22)17(13)18(23)24/h3,7,10-12,14,19-22H,2,4-6,8-9H2,1H3,(H,23,24)/b7-3+/t12-,14+/m0/s1
InChIKeyRSYOKTAWJDYBRR-QDKLYSGJSA-N
XLogP2.89
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E,6R,10S)-6,10-dihydroxyundec-1-enyl]-4,6-dihydroxybenzoic acid?
The IUPAC name of 2-[(E,6R,10S)-6,10-dihydroxyundec-1-enyl]-4,6-dihydroxybenzoic acid (CID 146018246) is 2-[(E,6R,10S)-6,10-dihydroxyundec-1-enyl]-4,6-dihydroxybenzoic acid.
What is the SMILES notation for 2-[(E,6R,10S)-6,10-dihydroxyundec-1-enyl]-4,6-dihydroxybenzoic acid?
The canonical SMILES for 2-[(E,6R,10S)-6,10-dihydroxyundec-1-enyl]-4,6-dihydroxybenzoic acid is C[C@H](O)CCC[C@H](O)CCC/C=C/c1cc(O)cc(O)c1C(=O)O.
What is the InChIKey of 2-[(E,6R,10S)-6,10-dihydroxyundec-1-enyl]-4,6-dihydroxybenzoic acid?
The InChIKey is RSYOKTAWJDYBRR-QDKLYSGJSA-N. The full InChI is InChI=1S/C18H26O6/c1-12(19)6-5-9-14(20)8-4-2-3-7-13-10-15(21)11-16(22)17(13)18(23)24/h3,7,10-12,14,19-22H,2,4-6,8-9H2,1H3,(H,23,24)/b7-3+/t12-,14+/m0/s1.
What are the key properties of 2-[(E,6R,10S)-6,10-dihydroxyundec-1-enyl]-4,6-dihydroxybenzoic acid?
2-[(E,6R,10S)-6,10-dihydroxyundec-1-enyl]-4,6-dihydroxybenzoic acid has a molecular weight of 338.40 g/mol, XLogP of 2.89, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,6R,10S)-6,10-dihydroxyundec-1-enyl]-4,6-dihydroxybenzoic acid is sourced from PubChem (CID 146018246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).