(3E,5E)-4-methoxy-2-methylidene-5-(4-propan-2-yloxyphenoxy)hepta-3,5-dienoic acid

C18H22O5 — CID 142566798

IUPAC(3E,5E)-4-methoxy-2-methylidene-5-(4-propan-2-yloxyphenoxy)hepta-3,5-dienoic acid
SMILESC=C(/C=C(OC)\C(=C/C)Oc1ccc(OC(C)C)cc1)C(=O)O
InChIInChI=1S/C18H22O5/c1-6-16(17(21-5)11-13(4)18(19)20)23-15-9-7-14(8-10-15)22-12(2)3/h6-12H,4H2,1-3,5H3,(H,19,20)/b16-6+,17-11+
InChIKeyCYNHLNFXBQSFMT-QIGLBIQCSA-N
MW318.37 g/mol
LogP3.93
Rot. Bonds8

About (3E,5E)-4-methoxy-2-methylidene-5-(4-propan-2-yloxyphenoxy)hepta-3,5-dienoic acid

(3E,5E)-4-methoxy-2-methylidene-5-(4-propan-2-yloxyphenoxy)hepta-3,5-dienoic acid (PubChem CID 142566798) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is (3E,5E)-4-methoxy-2-methylidene-5-(4-propan-2-yloxyphenoxy)hepta-3,5-dienoic acid.

Molecular Properties

Compound Name(3E,5E)-4-methoxy-2-methylidene-5-(4-propan-2-yloxyphenoxy)hepta-3,5-dienoic acid
PubChem CID142566798
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name(3E,5E)-4-methoxy-2-methylidene-5-(4-propan-2-yloxyphenoxy)hepta-3,5-dienoic acid
SMILESC=C(/C=C(OC)\C(=C/C)Oc1ccc(OC(C)C)cc1)C(=O)O
InChIInChI=1S/C18H22O5/c1-6-16(17(21-5)11-13(4)18(19)20)23-15-9-7-14(8-10-15)22-12(2)3/h6-12H,4H2,1-3,5H3,(H,19,20)/b16-6+,17-11+
InChIKeyCYNHLNFXBQSFMT-QIGLBIQCSA-N
XLogP3.93
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-4-methoxy-2-methylidene-5-(4-propan-2-yloxyphenoxy)hepta-3,5-dienoic acid?
The IUPAC name of (3E,5E)-4-methoxy-2-methylidene-5-(4-propan-2-yloxyphenoxy)hepta-3,5-dienoic acid (CID 142566798) is (3E,5E)-4-methoxy-2-methylidene-5-(4-propan-2-yloxyphenoxy)hepta-3,5-dienoic acid.
What is the SMILES notation for (3E,5E)-4-methoxy-2-methylidene-5-(4-propan-2-yloxyphenoxy)hepta-3,5-dienoic acid?
The canonical SMILES for (3E,5E)-4-methoxy-2-methylidene-5-(4-propan-2-yloxyphenoxy)hepta-3,5-dienoic acid is C=C(/C=C(OC)\C(=C/C)Oc1ccc(OC(C)C)cc1)C(=O)O.
What is the InChIKey of (3E,5E)-4-methoxy-2-methylidene-5-(4-propan-2-yloxyphenoxy)hepta-3,5-dienoic acid?
The InChIKey is CYNHLNFXBQSFMT-QIGLBIQCSA-N. The full InChI is InChI=1S/C18H22O5/c1-6-16(17(21-5)11-13(4)18(19)20)23-15-9-7-14(8-10-15)22-12(2)3/h6-12H,4H2,1-3,5H3,(H,19,20)/b16-6+,17-11+.
What are the key properties of (3E,5E)-4-methoxy-2-methylidene-5-(4-propan-2-yloxyphenoxy)hepta-3,5-dienoic acid?
(3E,5E)-4-methoxy-2-methylidene-5-(4-propan-2-yloxyphenoxy)hepta-3,5-dienoic acid has a molecular weight of 318.37 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-4-methoxy-2-methylidene-5-(4-propan-2-yloxyphenoxy)hepta-3,5-dienoic acid is sourced from PubChem (CID 142566798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).