10-methoxy-5-(3-methoxyprop-1-enyl)-7-methylidenedodeca-4,8,10-trien-6-one

C18H26O3 — CID 123138084

IUPAC10-methoxy-5-(3-methoxyprop-1-enyl)-7-methylidenedodeca-4,8,10-trien-6-one
SMILESC=C(C=CC(=CC)OC)C(=O)C(C=CCOC)=CCCC
InChIInChI=1S/C18H26O3/c1-6-8-10-16(11-9-14-20-4)18(19)15(3)12-13-17(7-2)21-5/h7,9-13H,3,6,8,14H2,1-2,4-5H3
InChIKeyTXEQFIHFNFOHIS-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.15
Rot. Bonds10

About 10-methoxy-5-(3-methoxyprop-1-enyl)-7-methylidenedodeca-4,8,10-trien-6-one

10-methoxy-5-(3-methoxyprop-1-enyl)-7-methylidenedodeca-4,8,10-trien-6-one (PubChem CID 123138084) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 10-methoxy-5-(3-methoxyprop-1-enyl)-7-methylidenedodeca-4,8,10-trien-6-one.

Molecular Properties

Compound Name10-methoxy-5-(3-methoxyprop-1-enyl)-7-methylidenedodeca-4,8,10-trien-6-one
PubChem CID123138084
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name10-methoxy-5-(3-methoxyprop-1-enyl)-7-methylidenedodeca-4,8,10-trien-6-one
SMILESC=C(C=CC(=CC)OC)C(=O)C(C=CCOC)=CCCC
InChIInChI=1S/C18H26O3/c1-6-8-10-16(11-9-14-20-4)18(19)15(3)12-13-17(7-2)21-5/h7,9-13H,3,6,8,14H2,1-2,4-5H3
InChIKeyTXEQFIHFNFOHIS-UHFFFAOYSA-N
XLogP4.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 10-methoxy-5-(3-methoxyprop-1-enyl)-7-methylidenedodeca-4,8,10-trien-6-one?
The IUPAC name of 10-methoxy-5-(3-methoxyprop-1-enyl)-7-methylidenedodeca-4,8,10-trien-6-one (CID 123138084) is 10-methoxy-5-(3-methoxyprop-1-enyl)-7-methylidenedodeca-4,8,10-trien-6-one.
What is the SMILES notation for 10-methoxy-5-(3-methoxyprop-1-enyl)-7-methylidenedodeca-4,8,10-trien-6-one?
The canonical SMILES for 10-methoxy-5-(3-methoxyprop-1-enyl)-7-methylidenedodeca-4,8,10-trien-6-one is C=C(C=CC(=CC)OC)C(=O)C(C=CCOC)=CCCC.
What is the InChIKey of 10-methoxy-5-(3-methoxyprop-1-enyl)-7-methylidenedodeca-4,8,10-trien-6-one?
The InChIKey is TXEQFIHFNFOHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-6-8-10-16(11-9-14-20-4)18(19)15(3)12-13-17(7-2)21-5/h7,9-13H,3,6,8,14H2,1-2,4-5H3.
What are the key properties of 10-methoxy-5-(3-methoxyprop-1-enyl)-7-methylidenedodeca-4,8,10-trien-6-one?
10-methoxy-5-(3-methoxyprop-1-enyl)-7-methylidenedodeca-4,8,10-trien-6-one has a molecular weight of 290.40 g/mol, XLogP of 4.15, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-5-(3-methoxyprop-1-enyl)-7-methylidenedodeca-4,8,10-trien-6-one is sourced from PubChem (CID 123138084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).