(1S,5R)-4-(3-aminopropoxy)-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

C19H29NO3 — CID 138981695

IUPAC(1S,5R)-4-(3-aminopropoxy)-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCC(C)=CCC1C[C@H]2C(=O)[C@H](C(=O)C=C2OCCCN)C1(C)C
InChIInChI=1S/C19H29NO3/c1-12(2)6-7-13-10-14-16(23-9-5-8-20)11-15(21)17(18(14)22)19(13,3)4/h6,11,13-14,17H,5,7-10,20H2,1-4H3/t13?,14-,17+/m1/s1
InChIKeyCTKCXTJGWQOQLQ-ROFXEPAZSA-N
MW319.45 g/mol
LogP3.02
Rot. Bonds6

About (1S,5R)-4-(3-aminopropoxy)-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

(1S,5R)-4-(3-aminopropoxy)-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 138981695) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is (1S,5R)-4-(3-aminopropoxy)-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

Compound Name(1S,5R)-4-(3-aminopropoxy)-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
PubChem CID138981695
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name(1S,5R)-4-(3-aminopropoxy)-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCC(C)=CCC1C[C@H]2C(=O)[C@H](C(=O)C=C2OCCCN)C1(C)C
InChIInChI=1S/C19H29NO3/c1-12(2)6-7-13-10-14-16(23-9-5-8-20)11-15(21)17(18(14)22)19(13,3)4/h6,11,13-14,17H,5,7-10,20H2,1-4H3/t13?,14-,17+/m1/s1
InChIKeyCTKCXTJGWQOQLQ-ROFXEPAZSA-N
XLogP3.02
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,4S,6S)-3,3-dimethyl-2,4,6-tris(3-methylbut-2-enyl)cyclohexan-1-one
CID 102157565
3,3-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one
CID 73214634
cis-(2R,4S)-5,5-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one
CID 11242479
2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohex-2-ene-1-carbaldehyde
CID 550356
2,2-dimethyl-3-(3-methylbut-2-enyl)-6-methylidenecyclohexane-1-carbaldehyde
CID 550118
(1R,5R,7S)-3-benzoyl-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 91935762
(1S,5S,7S)-4-methoxy-6,6-dimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 16732799
(3S,7S,8S)-7-methoxy-4-methyl-8-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one
CID 158429534
(1R,5S,7R)-4-methoxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 16681574
2,5,5-trimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one
CID 68579151
[(1R,3S)-1,2,2-trimethyl-3-(3-methylbut-2-enyl)cyclopentyl] acetate
CID 70473821
(1S,5R,7S,8R)-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,9-dione
CID 102298548

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-4-(3-aminopropoxy)-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The IUPAC name of (1S,5R)-4-(3-aminopropoxy)-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (CID 138981695) is (1S,5R)-4-(3-aminopropoxy)-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.
What is the SMILES notation for (1S,5R)-4-(3-aminopropoxy)-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The canonical SMILES for (1S,5R)-4-(3-aminopropoxy)-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is CC(C)=CCC1C[C@H]2C(=O)[C@H](C(=O)C=C2OCCCN)C1(C)C.
What is the InChIKey of (1S,5R)-4-(3-aminopropoxy)-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The InChIKey is CTKCXTJGWQOQLQ-ROFXEPAZSA-N. The full InChI is InChI=1S/C19H29NO3/c1-12(2)6-7-13-10-14-16(23-9-5-8-20)11-15(21)17(18(14)22)19(13,3)4/h6,11,13-14,17H,5,7-10,20H2,1-4H3/t13?,14-,17+/m1/s1.
What are the key properties of (1S,5R)-4-(3-aminopropoxy)-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
(1S,5R)-4-(3-aminopropoxy)-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione has a molecular weight of 319.45 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4-(3-aminopropoxy)-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 138981695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).