(Z,3R)-5-ethenyl-1-(methylamino)-3-(5-methylidenecyclohexa-1,3-dien-1-yl)hept-5-en-3-ol

C17H25NO — CID 143081575

IUPAC(Z,3R)-5-ethenyl-1-(methylamino)-3-(5-methylidenecyclohexa-1,3-dien-1-yl)hept-5-en-3-ol
SMILESC=C/C(=C\C)C[C@@](O)(CCNC)C1=CC=CC(=C)C1
InChIInChI=1S/C17H25NO/c1-5-15(6-2)13-17(19,10-11-18-4)16-9-7-8-14(3)12-16/h5-9,18-19H,1,3,10-13H2,2,4H3/b15-6+/t17-/m0/s1
InChIKeySUIZCVPKSFFRPB-CVDFKLHSSA-N
MW259.39 g/mol
LogP3.29
Rot. Bonds7

About (Z,3R)-5-ethenyl-1-(methylamino)-3-(5-methylidenecyclohexa-1,3-dien-1-yl)hept-5-en-3-ol

(Z,3R)-5-ethenyl-1-(methylamino)-3-(5-methylidenecyclohexa-1,3-dien-1-yl)hept-5-en-3-ol (PubChem CID 143081575) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is (Z,3R)-5-ethenyl-1-(methylamino)-3-(5-methylidenecyclohexa-1,3-dien-1-yl)hept-5-en-3-ol.

Molecular Properties

Compound Name(Z,3R)-5-ethenyl-1-(methylamino)-3-(5-methylidenecyclohexa-1,3-dien-1-yl)hept-5-en-3-ol
PubChem CID143081575
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name(Z,3R)-5-ethenyl-1-(methylamino)-3-(5-methylidenecyclohexa-1,3-dien-1-yl)hept-5-en-3-ol
SMILESC=C/C(=C\C)C[C@@](O)(CCNC)C1=CC=CC(=C)C1
InChIInChI=1S/C17H25NO/c1-5-15(6-2)13-17(19,10-11-18-4)16-9-7-8-14(3)12-16/h5-9,18-19H,1,3,10-13H2,2,4H3/b15-6+/t17-/m0/s1
InChIKeySUIZCVPKSFFRPB-CVDFKLHSSA-N
XLogP3.29
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,3R)-5-ethenyl-1-(methylamino)-3-(5-methylidenecyclohexa-1,3-dien-1-yl)hept-5-en-3-ol?
The IUPAC name of (Z,3R)-5-ethenyl-1-(methylamino)-3-(5-methylidenecyclohexa-1,3-dien-1-yl)hept-5-en-3-ol (CID 143081575) is (Z,3R)-5-ethenyl-1-(methylamino)-3-(5-methylidenecyclohexa-1,3-dien-1-yl)hept-5-en-3-ol.
What is the SMILES notation for (Z,3R)-5-ethenyl-1-(methylamino)-3-(5-methylidenecyclohexa-1,3-dien-1-yl)hept-5-en-3-ol?
The canonical SMILES for (Z,3R)-5-ethenyl-1-(methylamino)-3-(5-methylidenecyclohexa-1,3-dien-1-yl)hept-5-en-3-ol is C=C/C(=C\C)C[C@@](O)(CCNC)C1=CC=CC(=C)C1.
What is the InChIKey of (Z,3R)-5-ethenyl-1-(methylamino)-3-(5-methylidenecyclohexa-1,3-dien-1-yl)hept-5-en-3-ol?
The InChIKey is SUIZCVPKSFFRPB-CVDFKLHSSA-N. The full InChI is InChI=1S/C17H25NO/c1-5-15(6-2)13-17(19,10-11-18-4)16-9-7-8-14(3)12-16/h5-9,18-19H,1,3,10-13H2,2,4H3/b15-6+/t17-/m0/s1.
What are the key properties of (Z,3R)-5-ethenyl-1-(methylamino)-3-(5-methylidenecyclohexa-1,3-dien-1-yl)hept-5-en-3-ol?
(Z,3R)-5-ethenyl-1-(methylamino)-3-(5-methylidenecyclohexa-1,3-dien-1-yl)hept-5-en-3-ol has a molecular weight of 259.39 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3R)-5-ethenyl-1-(methylamino)-3-(5-methylidenecyclohexa-1,3-dien-1-yl)hept-5-en-3-ol is sourced from PubChem (CID 143081575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).