(5S)-1-fluoro-5-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;formaldehyde;2-methylprop-1-ene

C28H41FO2 — CID 145122225

IUPAC(5S)-1-fluoro-5-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;formaldehyde;2-methylprop-1-ene
SMILESC=C(/C=C\C(=C)C(=C)/C(=C\C(=C)[C@]1(C)CC(C)C=C1F)COC)CC.C=C(C)C.C=O
InChIInChI=1S/C23H31FO.C4H8.CH2O/c1-9-16(2)10-11-18(4)20(6)21(15-25-8)13-19(5)23(7)14-17(3)12-22(23)24;1-4(2)3;1-2/h10-13,17H,2,4-6,9,14-15H2,1,3,7-8H3;1H2,2-3H3;1H2/b11-10-,21-13-;;/t17?,23-;;/m0../s1
InChIKeyNYDAXCJASYVKNR-PQLYFOKMSA-N
MW428.63 g/mol
LogP8.05
Rot. Bonds9

About (5S)-1-fluoro-5-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;formaldehyde;2-methylprop-1-ene

(5S)-1-fluoro-5-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;formaldehyde;2-methylprop-1-ene (PubChem CID 145122225) has the molecular formula C28H41FO2 and a molecular weight of 428.63 g/mol. Its IUPAC name is (5S)-1-fluoro-5-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;formaldehyde;2-methylprop-1-ene.

Molecular Properties

Compound Name(5S)-1-fluoro-5-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;formaldehyde;2-methylprop-1-ene
PubChem CID145122225
Molecular FormulaC28H41FO2
Molecular Weight428.63 g/mol
Exact Mass428.31
IUPAC Name(5S)-1-fluoro-5-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;formaldehyde;2-methylprop-1-ene
SMILESC=C(/C=C\C(=C)C(=C)/C(=C\C(=C)[C@]1(C)CC(C)C=C1F)COC)CC.C=C(C)C.C=O
InChIInChI=1S/C23H31FO.C4H8.CH2O/c1-9-16(2)10-11-18(4)20(6)21(15-25-8)13-19(5)23(7)14-17(3)12-22(23)24;1-4(2)3;1-2/h10-13,17H,2,4-6,9,14-15H2,1,3,7-8H3;1H2,2-3H3;1H2/b11-10-,21-13-;;/t17?,23-;;/m0../s1
InChIKeyNYDAXCJASYVKNR-PQLYFOKMSA-N
XLogP8.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.63
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-fluoro-5-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;formaldehyde;2-methylprop-1-ene?
The IUPAC name of (5S)-1-fluoro-5-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;formaldehyde;2-methylprop-1-ene (CID 145122225) is (5S)-1-fluoro-5-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;formaldehyde;2-methylprop-1-ene.
What is the SMILES notation for (5S)-1-fluoro-5-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;formaldehyde;2-methylprop-1-ene?
The canonical SMILES for (5S)-1-fluoro-5-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;formaldehyde;2-methylprop-1-ene is C=C(/C=C\C(=C)C(=C)/C(=C\C(=C)[C@]1(C)CC(C)C=C1F)COC)CC.C=C(C)C.C=O.
What is the InChIKey of (5S)-1-fluoro-5-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;formaldehyde;2-methylprop-1-ene?
The InChIKey is NYDAXCJASYVKNR-PQLYFOKMSA-N. The full InChI is InChI=1S/C23H31FO.C4H8.CH2O/c1-9-16(2)10-11-18(4)20(6)21(15-25-8)13-19(5)23(7)14-17(3)12-22(23)24;1-4(2)3;1-2/h10-13,17H,2,4-6,9,14-15H2,1,3,7-8H3;1H2,2-3H3;1H2/b11-10-,21-13-;;/t17?,23-;;/m0../s1.
What are the key properties of (5S)-1-fluoro-5-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;formaldehyde;2-methylprop-1-ene?
(5S)-1-fluoro-5-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;formaldehyde;2-methylprop-1-ene has a molecular weight of 428.63 g/mol, XLogP of 8.05, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-fluoro-5-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;formaldehyde;2-methylprop-1-ene is sourced from PubChem (CID 145122225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).