2,3,4-trimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one

C18H22O4 — CID 15004558

IUPAC2,3,4-trimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one
SMILESC=CCCCC#CCCC#CC1(OC)C(=O)C(OC)=C1OC
InChIInChI=1S/C18H22O4/c1-5-6-7-8-9-10-11-12-13-14-18(22-4)16(19)15(20-2)17(18)21-3/h5H,1,6-8,11-12H2,2-4H3
InChIKeyAOESMKPYZFOWFH-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.60
Rot. Bonds7

About 2,3,4-trimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one

2,3,4-trimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one (PubChem CID 15004558) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2,3,4-trimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one.

Molecular Properties

Compound Name2,3,4-trimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one
PubChem CID15004558
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name2,3,4-trimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one
SMILESC=CCCCC#CCCC#CC1(OC)C(=O)C(OC)=C1OC
InChIInChI=1S/C18H22O4/c1-5-6-7-8-9-10-11-12-13-14-18(22-4)16(19)15(20-2)17(18)21-3/h5H,1,6-8,11-12H2,2-4H3
InChIKeyAOESMKPYZFOWFH-UHFFFAOYSA-N
XLogP2.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3,4-Trimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593192
2-Hex-1-ynyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593196
4-(Hexa-1,5-diyn-1-yl)-2,3,4-trimethoxycyclobut-2-en-1-one
CID 15004553
4-Deca-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one
CID 15004554
4-But-3-en-2-yl-2,3,4-trimethoxycyclobut-2-en-1-one
CID 15701467
4-Hept-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one
CID 15074637
4-But-1-ynyl-4-hex-2-ynoxy-2,3-dimethoxycyclobut-2-en-1-one
CID 15074640
4-Hex-2-ynoxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one
CID 15074641
4-Hydroxy-2,3-dimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one
CID 15004570
4-Hex-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one
CID 15074638
4-Hex-2-ynoxy-2,3-dimethoxy-4-pent-1-ynylcyclobut-2-en-1-one
CID 15074639
4-Ethenyl-2,3,4-triethoxycyclobut-2-en-1-one
CID 121011201

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one?
The IUPAC name of 2,3,4-trimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one (CID 15004558) is 2,3,4-trimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one.
What is the SMILES notation for 2,3,4-trimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one?
The canonical SMILES for 2,3,4-trimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one is C=CCCCC#CCCC#CC1(OC)C(=O)C(OC)=C1OC.
What is the InChIKey of 2,3,4-trimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one?
The InChIKey is AOESMKPYZFOWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-5-6-7-8-9-10-11-12-13-14-18(22-4)16(19)15(20-2)17(18)21-3/h5H,1,6-8,11-12H2,2-4H3.
What are the key properties of 2,3,4-trimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one?
2,3,4-trimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one has a molecular weight of 302.37 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one is sourced from PubChem (CID 15004558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).