(Z)-5-[(1S,2R,3S,4R)-2,3-bis(butoxymethyl)-4-ethenylcyclopentyl]pent-4-en-1-ol

C22H40O3 — CID 121279237

IUPAC(Z)-5-[(1S,2R,3S,4R)-2,3-bis(butoxymethyl)-4-ethenylcyclopentyl]pent-4-en-1-ol
SMILESC=C[C@H]1C[C@@H](/C=C\CCCO)[C@@H](COCCCC)[C@H]1COCCCC
InChIInChI=1S/C22H40O3/c1-4-7-14-24-17-21-19(6-3)16-20(12-10-9-11-13-23)22(21)18-25-15-8-5-2/h6,10,12,19-23H,3-5,7-9,11,13-18H2,1-2H3/b12-10-/t19-,20+,21-,22+/m0/s1
InChIKeyXRBASIZLNRFOFC-CDSNTXCWSA-N
MW352.56 g/mol
LogP5.00
Rot. Bonds15

About (Z)-5-[(1S,2R,3S,4R)-2,3-bis(butoxymethyl)-4-ethenylcyclopentyl]pent-4-en-1-ol

(Z)-5-[(1S,2R,3S,4R)-2,3-bis(butoxymethyl)-4-ethenylcyclopentyl]pent-4-en-1-ol (PubChem CID 121279237) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is (Z)-5-[(1S,2R,3S,4R)-2,3-bis(butoxymethyl)-4-ethenylcyclopentyl]pent-4-en-1-ol.

Molecular Properties

Compound Name(Z)-5-[(1S,2R,3S,4R)-2,3-bis(butoxymethyl)-4-ethenylcyclopentyl]pent-4-en-1-ol
PubChem CID121279237
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name(Z)-5-[(1S,2R,3S,4R)-2,3-bis(butoxymethyl)-4-ethenylcyclopentyl]pent-4-en-1-ol
SMILESC=C[C@H]1C[C@@H](/C=C\CCCO)[C@@H](COCCCC)[C@H]1COCCCC
InChIInChI=1S/C22H40O3/c1-4-7-14-24-17-21-19(6-3)16-20(12-10-9-11-13-23)22(21)18-25-15-8-5-2/h6,10,12,19-23H,3-5,7-9,11,13-18H2,1-2H3/b12-10-/t19-,20+,21-,22+/m0/s1
InChIKeyXRBASIZLNRFOFC-CDSNTXCWSA-N
XLogP5.00
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-5-[(1S,2R,3S,4R)-2,3-bis(butoxymethyl)-4-ethenylcyclopentyl]pent-4-en-1-ol with MolForge

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Related Compounds

1-ethenyl-2-[(Z)-hex-1-enyl]cyclopropane
CID 5367331
1-ethenyl-2-pent-1-enylcyclopropane
CID 123214282
butan-1-ol;1-butoxybutane
CID 19700093
1-butoxybutane;3-butoxypropan-1-ol
CID 174728954
ethane-1,2-diol;1-ethoxybutane
CID 23504299
(2R,3R,4R)-2-methoxy-3-[[(1R,2R,6R)-2-methoxy-3,3-dimethyl-6-non-1-enylcyclohexyl]methoxymethyl]-1,1-dimethyl-4-non-1-enylcyclohexane
CID 67804950
8-[(1R,2S)-2-oct-1-enylcyclopentyl]oct-6-en-1-ol
CID 54134891
(2-ethoxy-3,3-dimethyl-6-non-1-enylcyclohexyl)methanol
CID 67672202
[(1R,2R,6R)-2-ethoxy-3,3-dimethyl-6-non-1-enylcyclohexyl]methanol
CID 67805238
1-butoxybutane;hexadecan-1-ol;octadecan-1-ol
CID 174405744
(E)-nonadec-4-en-1-ol
CID 87881885
[(1R,2R)-2-[(Z)-hex-1-enyl]cyclopropyl]methyl propanoate
CID 134981820

Frequently Asked Questions

What is the IUPAC name of (Z)-5-[(1S,2R,3S,4R)-2,3-bis(butoxymethyl)-4-ethenylcyclopentyl]pent-4-en-1-ol?
The IUPAC name of (Z)-5-[(1S,2R,3S,4R)-2,3-bis(butoxymethyl)-4-ethenylcyclopentyl]pent-4-en-1-ol (CID 121279237) is (Z)-5-[(1S,2R,3S,4R)-2,3-bis(butoxymethyl)-4-ethenylcyclopentyl]pent-4-en-1-ol.
What is the SMILES notation for (Z)-5-[(1S,2R,3S,4R)-2,3-bis(butoxymethyl)-4-ethenylcyclopentyl]pent-4-en-1-ol?
The canonical SMILES for (Z)-5-[(1S,2R,3S,4R)-2,3-bis(butoxymethyl)-4-ethenylcyclopentyl]pent-4-en-1-ol is C=C[C@H]1C[C@@H](/C=C\CCCO)[C@@H](COCCCC)[C@H]1COCCCC.
What is the InChIKey of (Z)-5-[(1S,2R,3S,4R)-2,3-bis(butoxymethyl)-4-ethenylcyclopentyl]pent-4-en-1-ol?
The InChIKey is XRBASIZLNRFOFC-CDSNTXCWSA-N. The full InChI is InChI=1S/C22H40O3/c1-4-7-14-24-17-21-19(6-3)16-20(12-10-9-11-13-23)22(21)18-25-15-8-5-2/h6,10,12,19-23H,3-5,7-9,11,13-18H2,1-2H3/b12-10-/t19-,20+,21-,22+/m0/s1.
What are the key properties of (Z)-5-[(1S,2R,3S,4R)-2,3-bis(butoxymethyl)-4-ethenylcyclopentyl]pent-4-en-1-ol?
(Z)-5-[(1S,2R,3S,4R)-2,3-bis(butoxymethyl)-4-ethenylcyclopentyl]pent-4-en-1-ol has a molecular weight of 352.56 g/mol, XLogP of 5.00, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[(1S,2R,3S,4R)-2,3-bis(butoxymethyl)-4-ethenylcyclopentyl]pent-4-en-1-ol is sourced from PubChem (CID 121279237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).