methyl (9R)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-1,4-dioxaspiro[4.4]nonane-9-carboxylate

C20H32O4 — CID 10359661

IUPACmethyl (9R)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-1,4-dioxaspiro[4.4]nonane-9-carboxylate
SMILESCOC(=O)[C@@]1(CC/C=C(\C)CCC=C(C)C)CCCC12OCCO2
InChIInChI=1S/C20H32O4/c1-16(2)8-5-9-17(3)10-6-11-19(18(21)22-4)12-7-13-20(19)23-14-15-24-20/h8,10H,5-7,9,11-15H2,1-4H3/b17-10+/t19-/m1/s1
InChIKeyZECOPSYQKNONTK-RPXHZFJKSA-N
MW336.47 g/mol
LogP4.55
Rot. Bonds7

About methyl (9R)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-1,4-dioxaspiro[4.4]nonane-9-carboxylate

methyl (9R)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-1,4-dioxaspiro[4.4]nonane-9-carboxylate (PubChem CID 10359661) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is methyl (9R)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-1,4-dioxaspiro[4.4]nonane-9-carboxylate.

Molecular Properties

Compound Namemethyl (9R)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-1,4-dioxaspiro[4.4]nonane-9-carboxylate
PubChem CID10359661
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Namemethyl (9R)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-1,4-dioxaspiro[4.4]nonane-9-carboxylate
SMILESCOC(=O)[C@@]1(CC/C=C(\C)CCC=C(C)C)CCCC12OCCO2
InChIInChI=1S/C20H32O4/c1-16(2)8-5-9-17(3)10-6-11-19(18(21)22-4)12-7-13-20(19)23-14-15-24-20/h8,10H,5-7,9,11-15H2,1-4H3/b17-10+/t19-/m1/s1
InChIKeyZECOPSYQKNONTK-RPXHZFJKSA-N
XLogP4.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (9R)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-1,4-dioxaspiro[4.4]nonane-9-carboxylate with MolForge

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Related Compounds

2-methyl-2-(4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl)-1,3-dioxolane
CID 77156345
5,9,13-trimethyltetradeca-4,8,12-trienoyl chloride
CID 54440908
methyl 6-(4-methoxy-4-oxobutoxy)-1,4-dioxaspiro[4.5]decane-6-carboxylate
CID 178105451
methyl (2S)-2-[(3R,6S)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyldioxan-3-yl]propanoate
CID 23425799
methyl (2S)-2-[(3S,6R)-6-methyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]dioxan-3-yl]propanoate
CID 11795647
methyl (2S)-2-[(3S,6S)-6-methyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]dioxan-3-yl]propanoate
CID 162879998
bromo 5,9-dimethyldeca-4,8-dienoate
CID 54185288
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
1-[1-(3,7-dimethylocta-2,6-dienyl)cyclopropyl]ethanone
CID 68613852

Frequently Asked Questions

What is the IUPAC name of methyl (9R)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-1,4-dioxaspiro[4.4]nonane-9-carboxylate?
The IUPAC name of methyl (9R)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-1,4-dioxaspiro[4.4]nonane-9-carboxylate (CID 10359661) is methyl (9R)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-1,4-dioxaspiro[4.4]nonane-9-carboxylate.
What is the SMILES notation for methyl (9R)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-1,4-dioxaspiro[4.4]nonane-9-carboxylate?
The canonical SMILES for methyl (9R)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-1,4-dioxaspiro[4.4]nonane-9-carboxylate is COC(=O)[C@@]1(CC/C=C(\C)CCC=C(C)C)CCCC12OCCO2.
What is the InChIKey of methyl (9R)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-1,4-dioxaspiro[4.4]nonane-9-carboxylate?
The InChIKey is ZECOPSYQKNONTK-RPXHZFJKSA-N. The full InChI is InChI=1S/C20H32O4/c1-16(2)8-5-9-17(3)10-6-11-19(18(21)22-4)12-7-13-20(19)23-14-15-24-20/h8,10H,5-7,9,11-15H2,1-4H3/b17-10+/t19-/m1/s1.
What are the key properties of methyl (9R)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-1,4-dioxaspiro[4.4]nonane-9-carboxylate?
methyl (9R)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-1,4-dioxaspiro[4.4]nonane-9-carboxylate has a molecular weight of 336.47 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9R)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-1,4-dioxaspiro[4.4]nonane-9-carboxylate is sourced from PubChem (CID 10359661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).