methyl 4-[(3E)-deca-1,3-dien-2-yl]-2-ethyl-2,5-dihydrofuran-3-carboxylate

C18H28O3 — CID 135066989

IUPACmethyl 4-[(3E)-deca-1,3-dien-2-yl]-2-ethyl-2,5-dihydrofuran-3-carboxylate
SMILESC=C(/C=C/CCCCCC)C1=C(C(=O)OC)C(CC)OC1
InChIInChI=1S/C18H28O3/c1-5-7-8-9-10-11-12-14(3)15-13-21-16(6-2)17(15)18(19)20-4/h11-12,16H,3,5-10,13H2,1-2,4H3/b12-11+
InChIKeyMDLJQFAGJVQDSE-VAWYXSNFSA-N
MW292.42 g/mol
LogP4.35
Rot. Bonds9

About methyl 4-[(3E)-deca-1,3-dien-2-yl]-2-ethyl-2,5-dihydrofuran-3-carboxylate

methyl 4-[(3E)-deca-1,3-dien-2-yl]-2-ethyl-2,5-dihydrofuran-3-carboxylate (PubChem CID 135066989) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is methyl 4-[(3E)-deca-1,3-dien-2-yl]-2-ethyl-2,5-dihydrofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3E)-deca-1,3-dien-2-yl]-2-ethyl-2,5-dihydrofuran-3-carboxylate
PubChem CID135066989
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Namemethyl 4-[(3E)-deca-1,3-dien-2-yl]-2-ethyl-2,5-dihydrofuran-3-carboxylate
SMILESC=C(/C=C/CCCCCC)C1=C(C(=O)OC)C(CC)OC1
InChIInChI=1S/C18H28O3/c1-5-7-8-9-10-11-12-14(3)15-13-21-16(6-2)17(15)18(19)20-4/h11-12,16H,3,5-10,13H2,1-2,4H3/b12-11+
InChIKeyMDLJQFAGJVQDSE-VAWYXSNFSA-N
XLogP4.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[(3E)-deca-1,3-dien-2-yl]-2-ethyl-2,5-dihydrofuran-3-carboxylate with MolForge

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Related Compounds

3-N-Butyl-4,5-Dihydrophthalide
CID 173843
(S,E)-3-(Dodeca-1,11-dien-1-yl)-5-methylfuran-2(5H)-one
CID 10879902
Tenuifolide B
CID 44557421
3-N-butyl-4,5-dihydrophthalide, (S)-
CID 3085257
Subamolide C
CID 16104908
Litsealactone A
CID 9994397
Akolactone B
CID 44566941
13-Acetoxy 3beta-tigloyl-germacra-1(10)E,4E,7(11)-trien-12,6alpha-olide
CID 643636
2-methyl-4-[(1E,11E)-tetradeca-1,11,13-trienyl]-2H-furan-5-one
CID 10266137
4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one
CID 14524507
rel-(+)-(10R)-cembra-1E,3E,7E,11Z,15-pentaen-20,10-olide
CID 70698063
rel-(+)-(10R)-cembra-1Z,3Z,7E,11Z,15-pentaen-20,10-olide
CID 70698064

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3E)-deca-1,3-dien-2-yl]-2-ethyl-2,5-dihydrofuran-3-carboxylate?
The IUPAC name of methyl 4-[(3E)-deca-1,3-dien-2-yl]-2-ethyl-2,5-dihydrofuran-3-carboxylate (CID 135066989) is methyl 4-[(3E)-deca-1,3-dien-2-yl]-2-ethyl-2,5-dihydrofuran-3-carboxylate.
What is the SMILES notation for methyl 4-[(3E)-deca-1,3-dien-2-yl]-2-ethyl-2,5-dihydrofuran-3-carboxylate?
The canonical SMILES for methyl 4-[(3E)-deca-1,3-dien-2-yl]-2-ethyl-2,5-dihydrofuran-3-carboxylate is C=C(/C=C/CCCCCC)C1=C(C(=O)OC)C(CC)OC1.
What is the InChIKey of methyl 4-[(3E)-deca-1,3-dien-2-yl]-2-ethyl-2,5-dihydrofuran-3-carboxylate?
The InChIKey is MDLJQFAGJVQDSE-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H28O3/c1-5-7-8-9-10-11-12-14(3)15-13-21-16(6-2)17(15)18(19)20-4/h11-12,16H,3,5-10,13H2,1-2,4H3/b12-11+.
What are the key properties of methyl 4-[(3E)-deca-1,3-dien-2-yl]-2-ethyl-2,5-dihydrofuran-3-carboxylate?
methyl 4-[(3E)-deca-1,3-dien-2-yl]-2-ethyl-2,5-dihydrofuran-3-carboxylate has a molecular weight of 292.42 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3E)-deca-1,3-dien-2-yl]-2-ethyl-2,5-dihydrofuran-3-carboxylate is sourced from PubChem (CID 135066989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).