(4Z)-1-amino-4-(3-methylcyclohexa-1,5-dien-1-yl)hepta-4,6-dien-1-ol

C14H21NO — CID 88903986

IUPAC(4Z)-1-amino-4-(3-methylcyclohexa-1,5-dien-1-yl)hepta-4,6-dien-1-ol
SMILESC=C/C=C(/CCC(N)O)C1=CC(C)CC=C1
InChIInChI=1S/C14H21NO/c1-3-5-12(8-9-14(15)16)13-7-4-6-11(2)10-13/h3-5,7,10-11,14,16H,1,6,8-9,15H2,2H3/b12-5-
InChIKeyYIKYAGNENYINKC-XGICHPGQSA-N
MW219.33 g/mol
LogP2.68
Rot. Bonds5

About (4Z)-1-amino-4-(3-methylcyclohexa-1,5-dien-1-yl)hepta-4,6-dien-1-ol

(4Z)-1-amino-4-(3-methylcyclohexa-1,5-dien-1-yl)hepta-4,6-dien-1-ol (PubChem CID 88903986) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is (4Z)-1-amino-4-(3-methylcyclohexa-1,5-dien-1-yl)hepta-4,6-dien-1-ol.

Molecular Properties

Compound Name(4Z)-1-amino-4-(3-methylcyclohexa-1,5-dien-1-yl)hepta-4,6-dien-1-ol
PubChem CID88903986
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name(4Z)-1-amino-4-(3-methylcyclohexa-1,5-dien-1-yl)hepta-4,6-dien-1-ol
SMILESC=C/C=C(/CCC(N)O)C1=CC(C)CC=C1
InChIInChI=1S/C14H21NO/c1-3-5-12(8-9-14(15)16)13-7-4-6-11(2)10-13/h3-5,7,10-11,14,16H,1,6,8-9,15H2,2H3/b12-5-
InChIKeyYIKYAGNENYINKC-XGICHPGQSA-N
XLogP2.68
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-1-amino-4-(3-methylcyclohexa-1,5-dien-1-yl)hepta-4,6-dien-1-ol?
The IUPAC name of (4Z)-1-amino-4-(3-methylcyclohexa-1,5-dien-1-yl)hepta-4,6-dien-1-ol (CID 88903986) is (4Z)-1-amino-4-(3-methylcyclohexa-1,5-dien-1-yl)hepta-4,6-dien-1-ol.
What is the SMILES notation for (4Z)-1-amino-4-(3-methylcyclohexa-1,5-dien-1-yl)hepta-4,6-dien-1-ol?
The canonical SMILES for (4Z)-1-amino-4-(3-methylcyclohexa-1,5-dien-1-yl)hepta-4,6-dien-1-ol is C=C/C=C(/CCC(N)O)C1=CC(C)CC=C1.
What is the InChIKey of (4Z)-1-amino-4-(3-methylcyclohexa-1,5-dien-1-yl)hepta-4,6-dien-1-ol?
The InChIKey is YIKYAGNENYINKC-XGICHPGQSA-N. The full InChI is InChI=1S/C14H21NO/c1-3-5-12(8-9-14(15)16)13-7-4-6-11(2)10-13/h3-5,7,10-11,14,16H,1,6,8-9,15H2,2H3/b12-5-.
What are the key properties of (4Z)-1-amino-4-(3-methylcyclohexa-1,5-dien-1-yl)hepta-4,6-dien-1-ol?
(4Z)-1-amino-4-(3-methylcyclohexa-1,5-dien-1-yl)hepta-4,6-dien-1-ol has a molecular weight of 219.33 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-amino-4-(3-methylcyclohexa-1,5-dien-1-yl)hepta-4,6-dien-1-ol is sourced from PubChem (CID 88903986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).