(2S,5E)-2-[3-(furan-3-yl)propyl]-6-methoxycarbonyl-10-methylundeca-5,9-dienoic acid

C21H30O5 — CID 162926837

IUPAC(2S,5E)-2-[3-(furan-3-yl)propyl]-6-methoxycarbonyl-10-methylundeca-5,9-dienoic acid
SMILESCOC(=O)/C(=C/CC[C@H](CCCc1ccoc1)C(=O)O)CCC=C(C)C
InChIInChI=1S/C21H30O5/c1-16(2)7-4-11-19(21(24)25-3)12-6-10-18(20(22)23)9-5-8-17-13-14-26-15-17/h7,12-15,18H,4-6,8-11H2,1-3H3,(H,22,23)/b19-12+/t18-/m0/s1
InChIKeyHXALOZYLMZYNEY-LPGQDOADSA-N
MW362.47 g/mol
LogP4.93
Rot. Bonds12

About (2S,5E)-2-[3-(furan-3-yl)propyl]-6-methoxycarbonyl-10-methylundeca-5,9-dienoic acid

(2S,5E)-2-[3-(furan-3-yl)propyl]-6-methoxycarbonyl-10-methylundeca-5,9-dienoic acid (PubChem CID 162926837) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (2S,5E)-2-[3-(furan-3-yl)propyl]-6-methoxycarbonyl-10-methylundeca-5,9-dienoic acid.

Molecular Properties

Compound Name(2S,5E)-2-[3-(furan-3-yl)propyl]-6-methoxycarbonyl-10-methylundeca-5,9-dienoic acid
PubChem CID162926837
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(2S,5E)-2-[3-(furan-3-yl)propyl]-6-methoxycarbonyl-10-methylundeca-5,9-dienoic acid
SMILESCOC(=O)/C(=C/CC[C@H](CCCc1ccoc1)C(=O)O)CCC=C(C)C
InChIInChI=1S/C21H30O5/c1-16(2)7-4-11-19(21(24)25-3)12-6-10-18(20(22)23)9-5-8-17-13-14-26-15-17/h7,12-15,18H,4-6,8-11H2,1-3H3,(H,22,23)/b19-12+/t18-/m0/s1
InChIKeyHXALOZYLMZYNEY-LPGQDOADSA-N
XLogP4.93
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5E)-2-[3-(furan-3-yl)propyl]-6-methoxycarbonyl-10-methylundeca-5,9-dienoic acid?
The IUPAC name of (2S,5E)-2-[3-(furan-3-yl)propyl]-6-methoxycarbonyl-10-methylundeca-5,9-dienoic acid (CID 162926837) is (2S,5E)-2-[3-(furan-3-yl)propyl]-6-methoxycarbonyl-10-methylundeca-5,9-dienoic acid.
What is the SMILES notation for (2S,5E)-2-[3-(furan-3-yl)propyl]-6-methoxycarbonyl-10-methylundeca-5,9-dienoic acid?
The canonical SMILES for (2S,5E)-2-[3-(furan-3-yl)propyl]-6-methoxycarbonyl-10-methylundeca-5,9-dienoic acid is COC(=O)/C(=C/CC[C@H](CCCc1ccoc1)C(=O)O)CCC=C(C)C.
What is the InChIKey of (2S,5E)-2-[3-(furan-3-yl)propyl]-6-methoxycarbonyl-10-methylundeca-5,9-dienoic acid?
The InChIKey is HXALOZYLMZYNEY-LPGQDOADSA-N. The full InChI is InChI=1S/C21H30O5/c1-16(2)7-4-11-19(21(24)25-3)12-6-10-18(20(22)23)9-5-8-17-13-14-26-15-17/h7,12-15,18H,4-6,8-11H2,1-3H3,(H,22,23)/b19-12+/t18-/m0/s1.
What are the key properties of (2S,5E)-2-[3-(furan-3-yl)propyl]-6-methoxycarbonyl-10-methylundeca-5,9-dienoic acid?
(2S,5E)-2-[3-(furan-3-yl)propyl]-6-methoxycarbonyl-10-methylundeca-5,9-dienoic acid has a molecular weight of 362.47 g/mol, XLogP of 4.93, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5E)-2-[3-(furan-3-yl)propyl]-6-methoxycarbonyl-10-methylundeca-5,9-dienoic acid is sourced from PubChem (CID 162926837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).