[(2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbut-2-enoate

C18H16O4 — CID 23815275

IUPAC[(2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbut-2-enoate
SMILESCC#CC#C/C=C1\C=CC2(OC=CC2OC(=O)C=C(C)C)O1
InChIInChI=1S/C18H16O4/c1-4-5-6-7-8-15-9-11-18(22-15)16(10-12-20-18)21-17(19)13-14(2)3/h8-13,16H,1-3H3/b15-8+
InChIKeyVJOIIYDQDMELSU-OVCLIPMQSA-N
MW296.32 g/mol
LogP2.60
Rot. Bonds2

About [(2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbut-2-enoate

[(2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbut-2-enoate (PubChem CID 23815275) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is [(2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbut-2-enoate
PubChem CID23815275
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name[(2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbut-2-enoate
SMILESCC#CC#C/C=C1\C=CC2(OC=CC2OC(=O)C=C(C)C)O1
InChIInChI=1S/C18H16O4/c1-4-5-6-7-8-15-9-11-18(22-15)16(10-12-20-18)21-17(19)13-14(2)3/h8-13,16H,1-3H3/b15-8+
InChIKeyVJOIIYDQDMELSU-OVCLIPMQSA-N
XLogP2.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbut-2-enoate?
The IUPAC name of [(2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbut-2-enoate (CID 23815275) is [(2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbut-2-enoate is CC#CC#C/C=C1\C=CC2(OC=CC2OC(=O)C=C(C)C)O1.
What is the InChIKey of [(2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbut-2-enoate?
The InChIKey is VJOIIYDQDMELSU-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H16O4/c1-4-5-6-7-8-15-9-11-18(22-15)16(10-12-20-18)21-17(19)13-14(2)3/h8-13,16H,1-3H3/b15-8+.
What are the key properties of [(2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbut-2-enoate?
[(2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbut-2-enoate has a molecular weight of 296.32 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 23815275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).