methyl (Z)-5-(1,4-dioxaspiro[4.4]nonan-9-yl)pent-2-enoate

C13H20O4 — CID 10444312

IUPACmethyl (Z)-5-(1,4-dioxaspiro[4.4]nonan-9-yl)pent-2-enoate
SMILESCOC(=O)/C=C\CCC1CCCC12OCCO2
InChIInChI=1S/C13H20O4/c1-15-12(14)7-3-2-5-11-6-4-8-13(11)16-9-10-17-13/h3,7,11H,2,4-6,8-10H2,1H3/b7-3-
InChIKeyXVZFZUBTHKEZQN-CLTKARDFSA-N
MW240.30 g/mol
LogP2.04
Rot. Bonds4

About methyl (Z)-5-(1,4-dioxaspiro[4.4]nonan-9-yl)pent-2-enoate

methyl (Z)-5-(1,4-dioxaspiro[4.4]nonan-9-yl)pent-2-enoate (PubChem CID 10444312) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl (Z)-5-(1,4-dioxaspiro[4.4]nonan-9-yl)pent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-5-(1,4-dioxaspiro[4.4]nonan-9-yl)pent-2-enoate
PubChem CID10444312
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl (Z)-5-(1,4-dioxaspiro[4.4]nonan-9-yl)pent-2-enoate
SMILESCOC(=O)/C=C\CCC1CCCC12OCCO2
InChIInChI=1S/C13H20O4/c1-15-12(14)7-3-2-5-11-6-4-8-13(11)16-9-10-17-13/h3,7,11H,2,4-6,8-10H2,1H3/b7-3-
InChIKeyXVZFZUBTHKEZQN-CLTKARDFSA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate
CID 12164129
(1R,2E,6R,12S)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 13877147
ethyl (E,4S,8R)-10-(1,3-dioxolan-2-yl)-4-ethyl-8-methyldec-2-enoate
CID 24822385
(1S,2E,6S,12S)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 53362621
(1S,2E,6S,12R)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 134858307
methyl (2E)-2-[(2R,3S)-2-[(E)-2-acetyloxyethenyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopentylidene]acetate
CID 134875609
ethyl (E,4R)-4-cyclohexyl-4-(2-methoxyethoxymethoxy)but-2-enoate
CID 135006288
(1R,2Z,6S,12S)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 135022198
ethyl (Z,4R)-4-cyclohexyl-4-(2-methoxyethoxymethoxy)but-2-enoate
CID 135077406
ethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11032932
ethyl (E,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-2-enoate
CID 11521880
ethyl (Z,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-2-enoate
CID 11565266

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-5-(1,4-dioxaspiro[4.4]nonan-9-yl)pent-2-enoate?
The IUPAC name of methyl (Z)-5-(1,4-dioxaspiro[4.4]nonan-9-yl)pent-2-enoate (CID 10444312) is methyl (Z)-5-(1,4-dioxaspiro[4.4]nonan-9-yl)pent-2-enoate.
What is the SMILES notation for methyl (Z)-5-(1,4-dioxaspiro[4.4]nonan-9-yl)pent-2-enoate?
The canonical SMILES for methyl (Z)-5-(1,4-dioxaspiro[4.4]nonan-9-yl)pent-2-enoate is COC(=O)/C=C\CCC1CCCC12OCCO2.
What is the InChIKey of methyl (Z)-5-(1,4-dioxaspiro[4.4]nonan-9-yl)pent-2-enoate?
The InChIKey is XVZFZUBTHKEZQN-CLTKARDFSA-N. The full InChI is InChI=1S/C13H20O4/c1-15-12(14)7-3-2-5-11-6-4-8-13(11)16-9-10-17-13/h3,7,11H,2,4-6,8-10H2,1H3/b7-3-.
What are the key properties of methyl (Z)-5-(1,4-dioxaspiro[4.4]nonan-9-yl)pent-2-enoate?
methyl (Z)-5-(1,4-dioxaspiro[4.4]nonan-9-yl)pent-2-enoate has a molecular weight of 240.30 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-5-(1,4-dioxaspiro[4.4]nonan-9-yl)pent-2-enoate is sourced from PubChem (CID 10444312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).