4-[[(2S,3aR,6R,6aS)-6a-hydroxy-6-(3-oxooct-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy]butanenitrile

C20H31NO3 — CID 57294686

IUPAC4-[[(2S,3aR,6R,6aS)-6a-hydroxy-6-(3-oxooct-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy]butanenitrile
SMILESCCCCCC(=O)C=C[C@H]1CC[C@@H]2C[C@H](OCCCC#N)C[C@]21O
InChIInChI=1S/C20H31NO3/c1-2-3-4-7-18(22)11-10-16-8-9-17-14-19(15-20(16,17)23)24-13-6-5-12-21/h10-11,16-17,19,23H,2-9,13-15H2,1H3/t16-,17-,19+,20-/m1/s1
InChIKeyNYMROANRTRKHAK-IZBJGVDFSA-N
MW333.47 g/mol
LogP3.93
Rot. Bonds10

About 4-[[(2S,3aR,6R,6aS)-6a-hydroxy-6-(3-oxooct-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy]butanenitrile

4-[[(2S,3aR,6R,6aS)-6a-hydroxy-6-(3-oxooct-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy]butanenitrile (PubChem CID 57294686) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 4-[[(2S,3aR,6R,6aS)-6a-hydroxy-6-(3-oxooct-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy]butanenitrile.

Molecular Properties

Compound Name4-[[(2S,3aR,6R,6aS)-6a-hydroxy-6-(3-oxooct-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy]butanenitrile
PubChem CID57294686
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name4-[[(2S,3aR,6R,6aS)-6a-hydroxy-6-(3-oxooct-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy]butanenitrile
SMILESCCCCCC(=O)C=C[C@H]1CC[C@@H]2C[C@H](OCCCC#N)C[C@]21O
InChIInChI=1S/C20H31NO3/c1-2-3-4-7-18(22)11-10-16-8-9-17-14-19(15-20(16,17)23)24-13-6-5-12-21/h10-11,16-17,19,23H,2-9,13-15H2,1H3/t16-,17-,19+,20-/m1/s1
InChIKeyNYMROANRTRKHAK-IZBJGVDFSA-N
XLogP3.93
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[(2S,3aR,6R,6aS)-6a-hydroxy-6-(3-oxooct-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy]butanenitrile with MolForge

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Related Compounds

diethyl 2-[(E)-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate
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diethyl 2-(3-oxooct-1-enyl)cyclopropane-1,1-dicarboxylate
CID 70601585
4-(3,4-dimethylcyclohexyl)oxybutanenitrile
CID 64744374
1-(oxan-4-yl)non-1-en-3-one
CID 57065591
3-cyanopropyl nonyl carbonate
CID 155213062
N-(4-cyanobutyl)octanamide
CID 63284822
(E)-tridec-3-ene-2,5-dione
CID 12564114
4-pentoxybutanenitrile
CID 43275140
(7E,9E)-henicosa-7,9-diene-6,11-dione
CID 56936226
heptoxycyclopropane
CID 54099544
(4-decoxycyclohexyl) prop-2-enoate
CID 141237314
4-oxododecanenitrile
CID 10943401

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3aR,6R,6aS)-6a-hydroxy-6-(3-oxooct-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy]butanenitrile?
The IUPAC name of 4-[[(2S,3aR,6R,6aS)-6a-hydroxy-6-(3-oxooct-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy]butanenitrile (CID 57294686) is 4-[[(2S,3aR,6R,6aS)-6a-hydroxy-6-(3-oxooct-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy]butanenitrile.
What is the SMILES notation for 4-[[(2S,3aR,6R,6aS)-6a-hydroxy-6-(3-oxooct-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy]butanenitrile?
The canonical SMILES for 4-[[(2S,3aR,6R,6aS)-6a-hydroxy-6-(3-oxooct-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy]butanenitrile is CCCCCC(=O)C=C[C@H]1CC[C@@H]2C[C@H](OCCCC#N)C[C@]21O.
What is the InChIKey of 4-[[(2S,3aR,6R,6aS)-6a-hydroxy-6-(3-oxooct-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy]butanenitrile?
The InChIKey is NYMROANRTRKHAK-IZBJGVDFSA-N. The full InChI is InChI=1S/C20H31NO3/c1-2-3-4-7-18(22)11-10-16-8-9-17-14-19(15-20(16,17)23)24-13-6-5-12-21/h10-11,16-17,19,23H,2-9,13-15H2,1H3/t16-,17-,19+,20-/m1/s1.
What are the key properties of 4-[[(2S,3aR,6R,6aS)-6a-hydroxy-6-(3-oxooct-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy]butanenitrile?
4-[[(2S,3aR,6R,6aS)-6a-hydroxy-6-(3-oxooct-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy]butanenitrile has a molecular weight of 333.47 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3aR,6R,6aS)-6a-hydroxy-6-(3-oxooct-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy]butanenitrile is sourced from PubChem (CID 57294686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).