[(1S,2S)-1-cyclopropyl-3-methyl-1-propoxybutan-2-yl]oxybenzene;[(3S,4S)-2-methyl-4-propoxyhex-5-en-3-yl]oxybenzene

C33H50O4 — CID 158409332

IUPAC[(1S,2S)-1-cyclopropyl-3-methyl-1-propoxybutan-2-yl]oxybenzene;[(3S,4S)-2-methyl-4-propoxyhex-5-en-3-yl]oxybenzene
SMILESC=C[C@H](OCCC)[C@@H](Oc1ccccc1)C(C)C.CCCO[C@@H](C1CC1)[C@@H](Oc1ccccc1)C(C)C
InChIInChI=1S/C17H26O2.C16H24O2/c1-4-12-18-17(14-10-11-14)16(13(2)3)19-15-8-6-5-7-9-15;1-5-12-17-15(6-2)16(13(3)4)18-14-10-8-7-9-11-14/h5-9,13-14,16-17H,4,10-12H2,1-3H3;6-11,13,15-16H,2,5,12H2,1,3-4H3/t16-,17-;15-,16-/m00/s1
InChIKeyGZCHEXVHAFFJOI-YTFFXPRXSA-N
MW510.76 g/mol
LogP8.37
Rot. Bonds16

About [(1S,2S)-1-cyclopropyl-3-methyl-1-propoxybutan-2-yl]oxybenzene;[(3S,4S)-2-methyl-4-propoxyhex-5-en-3-yl]oxybenzene

[(1S,2S)-1-cyclopropyl-3-methyl-1-propoxybutan-2-yl]oxybenzene;[(3S,4S)-2-methyl-4-propoxyhex-5-en-3-yl]oxybenzene (PubChem CID 158409332) has the molecular formula C33H50O4 and a molecular weight of 510.76 g/mol. Its IUPAC name is [(1S,2S)-1-cyclopropyl-3-methyl-1-propoxybutan-2-yl]oxybenzene;[(3S,4S)-2-methyl-4-propoxyhex-5-en-3-yl]oxybenzene.

Molecular Properties

Compound Name[(1S,2S)-1-cyclopropyl-3-methyl-1-propoxybutan-2-yl]oxybenzene;[(3S,4S)-2-methyl-4-propoxyhex-5-en-3-yl]oxybenzene
PubChem CID158409332
Molecular FormulaC33H50O4
Molecular Weight510.76 g/mol
Exact Mass510.37
IUPAC Name[(1S,2S)-1-cyclopropyl-3-methyl-1-propoxybutan-2-yl]oxybenzene;[(3S,4S)-2-methyl-4-propoxyhex-5-en-3-yl]oxybenzene
SMILESC=C[C@H](OCCC)[C@@H](Oc1ccccc1)C(C)C.CCCO[C@@H](C1CC1)[C@@H](Oc1ccccc1)C(C)C
InChIInChI=1S/C17H26O2.C16H24O2/c1-4-12-18-17(14-10-11-14)16(13(2)3)19-15-8-6-5-7-9-15;1-5-12-17-15(6-2)16(13(3)4)18-14-10-8-7-9-11-14/h5-9,13-14,16-17H,4,10-12H2,1-3H3;6-11,13,15-16H,2,5,12H2,1,3-4H3/t16-,17-;15-,16-/m00/s1
InChIKeyGZCHEXVHAFFJOI-YTFFXPRXSA-N
XLogP8.37
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4S)-4-cyclopropyl-3-phenoxy-4-propoxybutan-2-yl]oxymethylbenzene
CID 121458285
[(3S)-hex-1-en-3-yl]oxybenzene
CID 100974430
[(2S,3S,4S)-3-phenoxy-4-propoxyhex-5-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466386
1-tridecoxyprop-2-enylbenzene
CID 139672746
1-nonadecoxyprop-2-enylbenzene
CID 139672742
[cyclohexyl(propoxy)methyl]benzene
CID 155279791
(2S,3S,4S)-3-phenoxy-4-phenylmethoxy-2-propoxypentan-1-ol
CID 121458349
penta-1,4-diene;pentoxybenzene
CID 174999180
N-(1-phenoxyprop-2-enyl)pentan-1-amine
CID 67815526
1-nonoxypropan-2-yloxybenzene
CID 154296421
1-phenoxyprop-2-enylbenzene
CID 11735962
1-chloroprop-2-enoxybenzene
CID 23328786

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-cyclopropyl-3-methyl-1-propoxybutan-2-yl]oxybenzene;[(3S,4S)-2-methyl-4-propoxyhex-5-en-3-yl]oxybenzene?
The IUPAC name of [(1S,2S)-1-cyclopropyl-3-methyl-1-propoxybutan-2-yl]oxybenzene;[(3S,4S)-2-methyl-4-propoxyhex-5-en-3-yl]oxybenzene (CID 158409332) is [(1S,2S)-1-cyclopropyl-3-methyl-1-propoxybutan-2-yl]oxybenzene;[(3S,4S)-2-methyl-4-propoxyhex-5-en-3-yl]oxybenzene.
What is the SMILES notation for [(1S,2S)-1-cyclopropyl-3-methyl-1-propoxybutan-2-yl]oxybenzene;[(3S,4S)-2-methyl-4-propoxyhex-5-en-3-yl]oxybenzene?
The canonical SMILES for [(1S,2S)-1-cyclopropyl-3-methyl-1-propoxybutan-2-yl]oxybenzene;[(3S,4S)-2-methyl-4-propoxyhex-5-en-3-yl]oxybenzene is C=C[C@H](OCCC)[C@@H](Oc1ccccc1)C(C)C.CCCO[C@@H](C1CC1)[C@@H](Oc1ccccc1)C(C)C.
What is the InChIKey of [(1S,2S)-1-cyclopropyl-3-methyl-1-propoxybutan-2-yl]oxybenzene;[(3S,4S)-2-methyl-4-propoxyhex-5-en-3-yl]oxybenzene?
The InChIKey is GZCHEXVHAFFJOI-YTFFXPRXSA-N. The full InChI is InChI=1S/C17H26O2.C16H24O2/c1-4-12-18-17(14-10-11-14)16(13(2)3)19-15-8-6-5-7-9-15;1-5-12-17-15(6-2)16(13(3)4)18-14-10-8-7-9-11-14/h5-9,13-14,16-17H,4,10-12H2,1-3H3;6-11,13,15-16H,2,5,12H2,1,3-4H3/t16-,17-;15-,16-/m00/s1.
What are the key properties of [(1S,2S)-1-cyclopropyl-3-methyl-1-propoxybutan-2-yl]oxybenzene;[(3S,4S)-2-methyl-4-propoxyhex-5-en-3-yl]oxybenzene?
[(1S,2S)-1-cyclopropyl-3-methyl-1-propoxybutan-2-yl]oxybenzene;[(3S,4S)-2-methyl-4-propoxyhex-5-en-3-yl]oxybenzene has a molecular weight of 510.76 g/mol, XLogP of 8.37, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-cyclopropyl-3-methyl-1-propoxybutan-2-yl]oxybenzene;[(3S,4S)-2-methyl-4-propoxyhex-5-en-3-yl]oxybenzene is sourced from PubChem (CID 158409332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).