(Z)-13-(3,6-dihydro-2H-pyran-2-yl)-6,12-dimethyl-10-methylidenetridec-2-en-4-one

C21H34O2 — CID 142161926

IUPAC(Z)-13-(3,6-dihydro-2H-pyran-2-yl)-6,12-dimethyl-10-methylidenetridec-2-en-4-one
SMILESC=C(CCCC(C)CC(=O)/C=C\C)CC(C)CC1CC=CCO1
InChIInChI=1S/C21H34O2/c1-5-9-20(22)15-18(3)11-8-10-17(2)14-19(4)16-21-12-6-7-13-23-21/h5-7,9,18-19,21H,2,8,10-16H2,1,3-4H3/b9-5-
InChIKeyZPONFRJZXRPCLF-UITAMQMPSA-N
MW318.50 g/mol
LogP5.65
Rot. Bonds11

About (Z)-13-(3,6-dihydro-2H-pyran-2-yl)-6,12-dimethyl-10-methylidenetridec-2-en-4-one

(Z)-13-(3,6-dihydro-2H-pyran-2-yl)-6,12-dimethyl-10-methylidenetridec-2-en-4-one (PubChem CID 142161926) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (Z)-13-(3,6-dihydro-2H-pyran-2-yl)-6,12-dimethyl-10-methylidenetridec-2-en-4-one.

Molecular Properties

Compound Name(Z)-13-(3,6-dihydro-2H-pyran-2-yl)-6,12-dimethyl-10-methylidenetridec-2-en-4-one
PubChem CID142161926
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(Z)-13-(3,6-dihydro-2H-pyran-2-yl)-6,12-dimethyl-10-methylidenetridec-2-en-4-one
SMILESC=C(CCCC(C)CC(=O)/C=C\C)CC(C)CC1CC=CCO1
InChIInChI=1S/C21H34O2/c1-5-9-20(22)15-18(3)11-8-10-17(2)14-19(4)16-21-12-6-7-13-23-21/h5-7,9,18-19,21H,2,8,10-16H2,1,3-4H3/b9-5-
InChIKeyZPONFRJZXRPCLF-UITAMQMPSA-N
XLogP5.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (Z)-13-(3,6-dihydro-2H-pyran-2-yl)-6,12-dimethyl-10-methylidenetridec-2-en-4-one?
The IUPAC name of (Z)-13-(3,6-dihydro-2H-pyran-2-yl)-6,12-dimethyl-10-methylidenetridec-2-en-4-one (CID 142161926) is (Z)-13-(3,6-dihydro-2H-pyran-2-yl)-6,12-dimethyl-10-methylidenetridec-2-en-4-one.
What is the SMILES notation for (Z)-13-(3,6-dihydro-2H-pyran-2-yl)-6,12-dimethyl-10-methylidenetridec-2-en-4-one?
The canonical SMILES for (Z)-13-(3,6-dihydro-2H-pyran-2-yl)-6,12-dimethyl-10-methylidenetridec-2-en-4-one is C=C(CCCC(C)CC(=O)/C=C\C)CC(C)CC1CC=CCO1.
What is the InChIKey of (Z)-13-(3,6-dihydro-2H-pyran-2-yl)-6,12-dimethyl-10-methylidenetridec-2-en-4-one?
The InChIKey is ZPONFRJZXRPCLF-UITAMQMPSA-N. The full InChI is InChI=1S/C21H34O2/c1-5-9-20(22)15-18(3)11-8-10-17(2)14-19(4)16-21-12-6-7-13-23-21/h5-7,9,18-19,21H,2,8,10-16H2,1,3-4H3/b9-5-.
What are the key properties of (Z)-13-(3,6-dihydro-2H-pyran-2-yl)-6,12-dimethyl-10-methylidenetridec-2-en-4-one?
(Z)-13-(3,6-dihydro-2H-pyran-2-yl)-6,12-dimethyl-10-methylidenetridec-2-en-4-one has a molecular weight of 318.50 g/mol, XLogP of 5.65, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-13-(3,6-dihydro-2H-pyran-2-yl)-6,12-dimethyl-10-methylidenetridec-2-en-4-one is sourced from PubChem (CID 142161926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).