1-[(1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]-2-bicyclo[2.2.1]hept-5-enyl]-2-prop-2-enylpent-4-en-1-one

C20H28O3 — CID 16726705

IUPAC1-[(1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]-2-bicyclo[2.2.1]hept-5-enyl]-2-prop-2-enylpent-4-en-1-one
SMILESC=CCC(CC=C)C(=O)[C@@]1(C(C=C)OCOC)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C20H28O3/c1-5-8-16(9-6-2)19(21)20(18(7-3)23-14-22-4)13-15-10-11-17(20)12-15/h5-7,10-11,15-18H,1-3,8-9,12-14H2,4H3/t15-,17+,18?,20-/m0/s1
InChIKeyASGVRWVRJGVLBR-BWBHZNDTSA-N
MW316.44 g/mol
LogP4.08
Rot. Bonds11

About 1-[(1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]-2-bicyclo[2.2.1]hept-5-enyl]-2-prop-2-enylpent-4-en-1-one

1-[(1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]-2-bicyclo[2.2.1]hept-5-enyl]-2-prop-2-enylpent-4-en-1-one (PubChem CID 16726705) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]-2-bicyclo[2.2.1]hept-5-enyl]-2-prop-2-enylpent-4-en-1-one.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]-2-bicyclo[2.2.1]hept-5-enyl]-2-prop-2-enylpent-4-en-1-one
PubChem CID16726705
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name1-[(1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]-2-bicyclo[2.2.1]hept-5-enyl]-2-prop-2-enylpent-4-en-1-one
SMILESC=CCC(CC=C)C(=O)[C@@]1(C(C=C)OCOC)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C20H28O3/c1-5-8-16(9-6-2)19(21)20(18(7-3)23-14-22-4)13-15-10-11-17(20)12-15/h5-7,10-11,15-18H,1-3,8-9,12-14H2,4H3/t15-,17+,18?,20-/m0/s1
InChIKeyASGVRWVRJGVLBR-BWBHZNDTSA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 548768
Spiro-2'(bicyclo[2.2.1]hept-5-ene)-5-(1,3-dioxan-4-one), 2-t-butyl-6-methyl-, (2R,6R)-
CID 548809
(4R)-4-(methoxymethoxymethyl)-4-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]cyclopent-2-en-1-one
CID 11462310
Methoxymethyl 3-(3,3-dimethylbutanoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59108160
1-(3,3-Dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-3-methoxyhexan-1-one
CID 70614308
3-Bicyclo[2,2,1]hept-5-en-2-yl-3-methoxymethoxy-propionic acid t-butyl ester
CID 86688864
(2-Ethyl-6-methylcyclohexyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 89094104
ethane;3-[(2Z,3Z)-2-prop-2-enylidenehexa-3,5-dienyl]-7,9-dioxaspiro[4.5]decan-4-one
CID 144486995
(1R,2S,6S,7R,8S)-6-(methoxymethoxy)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 10262902
(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-(1-ethoxyethoxy)-3,3-dimethylbutan-1-one
CID 10707902
(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-(1-ethoxyethoxy)-3-methylbutan-1-one
CID 10825669
(1S,3aR,8aR)-7-(methoxymethoxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one
CID 10989629

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]-2-bicyclo[2.2.1]hept-5-enyl]-2-prop-2-enylpent-4-en-1-one?
The IUPAC name of 1-[(1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]-2-bicyclo[2.2.1]hept-5-enyl]-2-prop-2-enylpent-4-en-1-one (CID 16726705) is 1-[(1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]-2-bicyclo[2.2.1]hept-5-enyl]-2-prop-2-enylpent-4-en-1-one.
What is the SMILES notation for 1-[(1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]-2-bicyclo[2.2.1]hept-5-enyl]-2-prop-2-enylpent-4-en-1-one?
The canonical SMILES for 1-[(1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]-2-bicyclo[2.2.1]hept-5-enyl]-2-prop-2-enylpent-4-en-1-one is C=CCC(CC=C)C(=O)[C@@]1(C(C=C)OCOC)C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 1-[(1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]-2-bicyclo[2.2.1]hept-5-enyl]-2-prop-2-enylpent-4-en-1-one?
The InChIKey is ASGVRWVRJGVLBR-BWBHZNDTSA-N. The full InChI is InChI=1S/C20H28O3/c1-5-8-16(9-6-2)19(21)20(18(7-3)23-14-22-4)13-15-10-11-17(20)12-15/h5-7,10-11,15-18H,1-3,8-9,12-14H2,4H3/t15-,17+,18?,20-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]-2-bicyclo[2.2.1]hept-5-enyl]-2-prop-2-enylpent-4-en-1-one?
1-[(1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]-2-bicyclo[2.2.1]hept-5-enyl]-2-prop-2-enylpent-4-en-1-one has a molecular weight of 316.44 g/mol, XLogP of 4.08, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]-2-bicyclo[2.2.1]hept-5-enyl]-2-prop-2-enylpent-4-en-1-one is sourced from PubChem (CID 16726705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).