(3S,4S)-3-[(Z)-hex-2-enyl]-4-[(2-undecyl-1,3-dioxolan-2-yl)methyl]oxetan-2-one

C24H42O4 — CID 101010061

IUPAC(3S,4S)-3-[(Z)-hex-2-enyl]-4-[(2-undecyl-1,3-dioxolan-2-yl)methyl]oxetan-2-one
SMILESCCC/C=C\C[C@@H]1C(=O)O[C@H]1CC1(CCCCCCCCCCC)OCCO1
InChIInChI=1S/C24H42O4/c1-3-5-7-9-10-11-12-13-15-17-24(26-18-19-27-24)20-22-21(23(25)28-22)16-14-8-6-4-2/h8,14,21-22H,3-7,9-13,15-20H2,1-2H3/b14-8-/t21-,22-/m0/s1
InChIKeyVWRMQNRBHUQBGL-GXNJRXEMSA-N
MW394.60 g/mol
LogP6.33
Rot. Bonds16

About (3S,4S)-3-[(Z)-hex-2-enyl]-4-[(2-undecyl-1,3-dioxolan-2-yl)methyl]oxetan-2-one

(3S,4S)-3-[(Z)-hex-2-enyl]-4-[(2-undecyl-1,3-dioxolan-2-yl)methyl]oxetan-2-one (PubChem CID 101010061) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is (3S,4S)-3-[(Z)-hex-2-enyl]-4-[(2-undecyl-1,3-dioxolan-2-yl)methyl]oxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-[(Z)-hex-2-enyl]-4-[(2-undecyl-1,3-dioxolan-2-yl)methyl]oxetan-2-one
PubChem CID101010061
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name(3S,4S)-3-[(Z)-hex-2-enyl]-4-[(2-undecyl-1,3-dioxolan-2-yl)methyl]oxetan-2-one
SMILESCCC/C=C\C[C@@H]1C(=O)O[C@H]1CC1(CCCCCCCCCCC)OCCO1
InChIInChI=1S/C24H42O4/c1-3-5-7-9-10-11-12-13-15-17-24(26-18-19-27-24)20-22-21(23(25)28-22)16-14-8-6-4-2/h8,14,21-22H,3-7,9-13,15-20H2,1-2H3/b14-8-/t21-,22-/m0/s1
InChIKeyVWRMQNRBHUQBGL-GXNJRXEMSA-N
XLogP6.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(Z)-hex-2-enyl]-4-[(2-undecyl-1,3-dioxolan-2-yl)methyl]oxetan-2-one?
The IUPAC name of (3S,4S)-3-[(Z)-hex-2-enyl]-4-[(2-undecyl-1,3-dioxolan-2-yl)methyl]oxetan-2-one (CID 101010061) is (3S,4S)-3-[(Z)-hex-2-enyl]-4-[(2-undecyl-1,3-dioxolan-2-yl)methyl]oxetan-2-one.
What is the SMILES notation for (3S,4S)-3-[(Z)-hex-2-enyl]-4-[(2-undecyl-1,3-dioxolan-2-yl)methyl]oxetan-2-one?
The canonical SMILES for (3S,4S)-3-[(Z)-hex-2-enyl]-4-[(2-undecyl-1,3-dioxolan-2-yl)methyl]oxetan-2-one is CCC/C=C\C[C@@H]1C(=O)O[C@H]1CC1(CCCCCCCCCCC)OCCO1.
What is the InChIKey of (3S,4S)-3-[(Z)-hex-2-enyl]-4-[(2-undecyl-1,3-dioxolan-2-yl)methyl]oxetan-2-one?
The InChIKey is VWRMQNRBHUQBGL-GXNJRXEMSA-N. The full InChI is InChI=1S/C24H42O4/c1-3-5-7-9-10-11-12-13-15-17-24(26-18-19-27-24)20-22-21(23(25)28-22)16-14-8-6-4-2/h8,14,21-22H,3-7,9-13,15-20H2,1-2H3/b14-8-/t21-,22-/m0/s1.
What are the key properties of (3S,4S)-3-[(Z)-hex-2-enyl]-4-[(2-undecyl-1,3-dioxolan-2-yl)methyl]oxetan-2-one?
(3S,4S)-3-[(Z)-hex-2-enyl]-4-[(2-undecyl-1,3-dioxolan-2-yl)methyl]oxetan-2-one has a molecular weight of 394.60 g/mol, XLogP of 6.33, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(Z)-hex-2-enyl]-4-[(2-undecyl-1,3-dioxolan-2-yl)methyl]oxetan-2-one is sourced from PubChem (CID 101010061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).