ethyl 6-methyl-3-prop-1-en-2-ylhept-6-enoate;6-methyl-3-prop-1-en-2-ylhept-6-enal;oxolane

C28H48O4 — CID 165056700

IUPACethyl 6-methyl-3-prop-1-en-2-ylhept-6-enoate;6-methyl-3-prop-1-en-2-ylhept-6-enal;oxolane
SMILESC1CCOC1.C=C(C)CCC(CC(=O)OCC)C(=C)C.C=C(C)CCC(CC=O)C(=C)C
InChIInChI=1S/C13H22O2.C11H18O.C4H8O/c1-6-15-13(14)9-12(11(4)5)8-7-10(2)3;1-9(2)5-6-11(7-8-12)10(3)4;1-2-4-5-3-1/h12H,2,4,6-9H2,1,3,5H3;8,11H,1,3,5-7H2,2,4H3;1-4H2
InChIKeyQNVWYHYQPUTQCH-UHFFFAOYSA-N
MW448.69 g/mol
LogP7.41
Rot. Bonds13

About ethyl 6-methyl-3-prop-1-en-2-ylhept-6-enoate;6-methyl-3-prop-1-en-2-ylhept-6-enal;oxolane

ethyl 6-methyl-3-prop-1-en-2-ylhept-6-enoate;6-methyl-3-prop-1-en-2-ylhept-6-enal;oxolane (PubChem CID 165056700) has the molecular formula C28H48O4 and a molecular weight of 448.69 g/mol. Its IUPAC name is ethyl 6-methyl-3-prop-1-en-2-ylhept-6-enoate;6-methyl-3-prop-1-en-2-ylhept-6-enal;oxolane.

Molecular Properties

Compound Nameethyl 6-methyl-3-prop-1-en-2-ylhept-6-enoate;6-methyl-3-prop-1-en-2-ylhept-6-enal;oxolane
PubChem CID165056700
Molecular FormulaC28H48O4
Molecular Weight448.69 g/mol
Exact Mass448.36
IUPAC Nameethyl 6-methyl-3-prop-1-en-2-ylhept-6-enoate;6-methyl-3-prop-1-en-2-ylhept-6-enal;oxolane
SMILESC1CCOC1.C=C(C)CCC(CC(=O)OCC)C(=C)C.C=C(C)CCC(CC=O)C(=C)C
InChIInChI=1S/C13H22O2.C11H18O.C4H8O/c1-6-15-13(14)9-12(11(4)5)8-7-10(2)3;1-9(2)5-6-11(7-8-12)10(3)4;1-2-4-5-3-1/h12H,2,4,6-9H2,1,3,5H3;8,11H,1,3,5-7H2,2,4H3;1-4H2
InChIKeyQNVWYHYQPUTQCH-UHFFFAOYSA-N
XLogP7.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 6-methyl-3-prop-1-en-2-ylhept-6-enoate;6-methyl-3-prop-1-en-2-ylhept-6-enal;oxolane with MolForge

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Related Compounds

Citronellyl heptanoate
CID 527282
2(3H)-Furanone, 4,5-dihydro-4-(2-methyl-3-methylenebut-4-yl)-
CID 549665
Sebacic acid, isohexyl 3-methylbut-3-enyl ester
CID 91694641
Adipic acid, beta-citronellyl heptyl ester
CID 91713353
[4-Methylidene-2-(octanoyloxymethyl)undecyl] octanoate
CID 152510901
2(3H)-Furanone, 4,5-dihydro-4-(2-methyl-3-methylene-1-buten-4-yl)-
CID 557545
cis-(15R,16S)-15,16-dimethyl-13-methylidene-oxacyclohexadecan-2-one
CID 10660421
Ethyl 6-methyl-2-(2-methyl-5-oxopent-1-en-3-yl)hept-6-enoate
CID 85300001
Ethyl 2,6,8-trimethyl-4-methylideneundecanoate
CID 15332456
Bis(3,7-dimethyloct-6-enyl) nonanedioate
CID 54321232
3-(4,6,8,10,12-Pentamethyl-2-methylidenetridecyl)oxolane-2,5-dione
CID 58626887
Bis(3,7-dimethyloct-6-enyl) decanedioate
CID 88373305

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-3-prop-1-en-2-ylhept-6-enoate;6-methyl-3-prop-1-en-2-ylhept-6-enal;oxolane?
The IUPAC name of ethyl 6-methyl-3-prop-1-en-2-ylhept-6-enoate;6-methyl-3-prop-1-en-2-ylhept-6-enal;oxolane (CID 165056700) is ethyl 6-methyl-3-prop-1-en-2-ylhept-6-enoate;6-methyl-3-prop-1-en-2-ylhept-6-enal;oxolane.
What is the SMILES notation for ethyl 6-methyl-3-prop-1-en-2-ylhept-6-enoate;6-methyl-3-prop-1-en-2-ylhept-6-enal;oxolane?
The canonical SMILES for ethyl 6-methyl-3-prop-1-en-2-ylhept-6-enoate;6-methyl-3-prop-1-en-2-ylhept-6-enal;oxolane is C1CCOC1.C=C(C)CCC(CC(=O)OCC)C(=C)C.C=C(C)CCC(CC=O)C(=C)C.
What is the InChIKey of ethyl 6-methyl-3-prop-1-en-2-ylhept-6-enoate;6-methyl-3-prop-1-en-2-ylhept-6-enal;oxolane?
The InChIKey is QNVWYHYQPUTQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2.C11H18O.C4H8O/c1-6-15-13(14)9-12(11(4)5)8-7-10(2)3;1-9(2)5-6-11(7-8-12)10(3)4;1-2-4-5-3-1/h12H,2,4,6-9H2,1,3,5H3;8,11H,1,3,5-7H2,2,4H3;1-4H2.
What are the key properties of ethyl 6-methyl-3-prop-1-en-2-ylhept-6-enoate;6-methyl-3-prop-1-en-2-ylhept-6-enal;oxolane?
ethyl 6-methyl-3-prop-1-en-2-ylhept-6-enoate;6-methyl-3-prop-1-en-2-ylhept-6-enal;oxolane has a molecular weight of 448.69 g/mol, XLogP of 7.41, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-3-prop-1-en-2-ylhept-6-enoate;6-methyl-3-prop-1-en-2-ylhept-6-enal;oxolane is sourced from PubChem (CID 165056700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).