methyl (2E)-5-(1,4-dioxaspiro[4.5]decan-8-ylidene)penta-2,4-dienoate

C14H18O4 — CID 42612011

IUPACmethyl (2E)-5-(1,4-dioxaspiro[4.5]decan-8-ylidene)penta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C=C1CCC2(CC1)OCCO2
InChIInChI=1S/C14H18O4/c1-16-13(15)5-3-2-4-12-6-8-14(9-7-12)17-10-11-18-14/h2-3,5H,6-11H2,1H3/b5-3+
InChIKeyUJNDQQWKAKUDEQ-HWKANZROSA-N
MW250.29 g/mol
LogP2.11
Rot. Bonds2

About methyl (2E)-5-(1,4-dioxaspiro[4.5]decan-8-ylidene)penta-2,4-dienoate

methyl (2E)-5-(1,4-dioxaspiro[4.5]decan-8-ylidene)penta-2,4-dienoate (PubChem CID 42612011) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl (2E)-5-(1,4-dioxaspiro[4.5]decan-8-ylidene)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E)-5-(1,4-dioxaspiro[4.5]decan-8-ylidene)penta-2,4-dienoate
PubChem CID42612011
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl (2E)-5-(1,4-dioxaspiro[4.5]decan-8-ylidene)penta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C=C1CCC2(CC1)OCCO2
InChIInChI=1S/C14H18O4/c1-16-13(15)5-3-2-4-12-6-8-14(9-7-12)17-10-11-18-14/h2-3,5H,6-11H2,1H3/b5-3+
InChIKeyUJNDQQWKAKUDEQ-HWKANZROSA-N
XLogP2.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Acetic acid, 2-(1,4-dioxaspiro(4.5)dec-8-ylidene)-, ethyl ester
CID 373318
(E)-Methyl 3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)acrylate
CID 16100355
ethyl (E)-3-[(2R,3S)-2-(fluoromethyl)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate
CID 101896387
ethyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate
CID 10633792
ethyl (2E,4Z)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpenta-2,4-dienoate
CID 57380609
ethyl (E)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-2-enoate
CID 101549962
methyl (E)-3-(7-butyl-1,4-dioxaspiro[4.5]dec-6-en-6-yl)acrylate
CID 139030402
(6s)-6-[(2r)-1,4-Dioxaspiro[4.5]dec-2-yl]-4-methyl-5,6-dihydro-2h-pyran-2-one
CID 175672810
2-(1,4-Dioxaspiro[4.5]decan-8-ylidene)ethyl acetate
CID 11031548
Methyl 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)acetate
CID 11063747
methyl (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)prop-2-enoate
CID 16100360
(E)-Methyl3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)acrylate
CID 53667001

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-5-(1,4-dioxaspiro[4.5]decan-8-ylidene)penta-2,4-dienoate?
The IUPAC name of methyl (2E)-5-(1,4-dioxaspiro[4.5]decan-8-ylidene)penta-2,4-dienoate (CID 42612011) is methyl (2E)-5-(1,4-dioxaspiro[4.5]decan-8-ylidene)penta-2,4-dienoate.
What is the SMILES notation for methyl (2E)-5-(1,4-dioxaspiro[4.5]decan-8-ylidene)penta-2,4-dienoate?
The canonical SMILES for methyl (2E)-5-(1,4-dioxaspiro[4.5]decan-8-ylidene)penta-2,4-dienoate is COC(=O)/C=C/C=C=C1CCC2(CC1)OCCO2.
What is the InChIKey of methyl (2E)-5-(1,4-dioxaspiro[4.5]decan-8-ylidene)penta-2,4-dienoate?
The InChIKey is UJNDQQWKAKUDEQ-HWKANZROSA-N. The full InChI is InChI=1S/C14H18O4/c1-16-13(15)5-3-2-4-12-6-8-14(9-7-12)17-10-11-18-14/h2-3,5H,6-11H2,1H3/b5-3+.
What are the key properties of methyl (2E)-5-(1,4-dioxaspiro[4.5]decan-8-ylidene)penta-2,4-dienoate?
methyl (2E)-5-(1,4-dioxaspiro[4.5]decan-8-ylidene)penta-2,4-dienoate has a molecular weight of 250.29 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-5-(1,4-dioxaspiro[4.5]decan-8-ylidene)penta-2,4-dienoate is sourced from PubChem (CID 42612011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).