(3Z)-3-[(Z)-3-iodo-4-(4-methylcyclohexyl)pent-2-en-2-yl]-4-methylocta-1,3-dien-2-amine

C21H36IN — CID 126639725

IUPAC(3Z)-3-[(Z)-3-iodo-4-(4-methylcyclohexyl)pent-2-en-2-yl]-4-methylocta-1,3-dien-2-amine
SMILESC=C(N)C(=C(/C)CCCC)/C(C)=C(\I)C(C)C1CCC(C)CC1
InChIInChI=1S/C21H36IN/c1-7-8-9-15(3)20(18(6)23)17(5)21(22)16(4)19-12-10-14(2)11-13-19/h14,16,19H,6-13,23H2,1-5H3/b20-15-,21-17-
InChIKeyGOLVDQJRYLZFFD-LPIOFKQRSA-N
MW429.43 g/mol
LogP7.14
Rot. Bonds7

About (3Z)-3-[(Z)-3-iodo-4-(4-methylcyclohexyl)pent-2-en-2-yl]-4-methylocta-1,3-dien-2-amine

(3Z)-3-[(Z)-3-iodo-4-(4-methylcyclohexyl)pent-2-en-2-yl]-4-methylocta-1,3-dien-2-amine (PubChem CID 126639725) has the molecular formula C21H36IN and a molecular weight of 429.43 g/mol. Its IUPAC name is (3Z)-3-[(Z)-3-iodo-4-(4-methylcyclohexyl)pent-2-en-2-yl]-4-methylocta-1,3-dien-2-amine.

Molecular Properties

Compound Name(3Z)-3-[(Z)-3-iodo-4-(4-methylcyclohexyl)pent-2-en-2-yl]-4-methylocta-1,3-dien-2-amine
PubChem CID126639725
Molecular FormulaC21H36IN
Molecular Weight429.43 g/mol
Exact Mass429.19
IUPAC Name(3Z)-3-[(Z)-3-iodo-4-(4-methylcyclohexyl)pent-2-en-2-yl]-4-methylocta-1,3-dien-2-amine
SMILESC=C(N)C(=C(/C)CCCC)/C(C)=C(\I)C(C)C1CCC(C)CC1
InChIInChI=1S/C21H36IN/c1-7-8-9-15(3)20(18(6)23)17(5)21(22)16(4)19-12-10-14(2)11-13-19/h14,16,19H,6-13,23H2,1-5H3/b20-15-,21-17-
InChIKeyGOLVDQJRYLZFFD-LPIOFKQRSA-N
XLogP7.14
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.43
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(Z)-3-iodo-4-(4-methylcyclohexyl)pent-2-en-2-yl]-4-methylocta-1,3-dien-2-amine?
The IUPAC name of (3Z)-3-[(Z)-3-iodo-4-(4-methylcyclohexyl)pent-2-en-2-yl]-4-methylocta-1,3-dien-2-amine (CID 126639725) is (3Z)-3-[(Z)-3-iodo-4-(4-methylcyclohexyl)pent-2-en-2-yl]-4-methylocta-1,3-dien-2-amine.
What is the SMILES notation for (3Z)-3-[(Z)-3-iodo-4-(4-methylcyclohexyl)pent-2-en-2-yl]-4-methylocta-1,3-dien-2-amine?
The canonical SMILES for (3Z)-3-[(Z)-3-iodo-4-(4-methylcyclohexyl)pent-2-en-2-yl]-4-methylocta-1,3-dien-2-amine is C=C(N)C(=C(/C)CCCC)/C(C)=C(\I)C(C)C1CCC(C)CC1.
What is the InChIKey of (3Z)-3-[(Z)-3-iodo-4-(4-methylcyclohexyl)pent-2-en-2-yl]-4-methylocta-1,3-dien-2-amine?
The InChIKey is GOLVDQJRYLZFFD-LPIOFKQRSA-N. The full InChI is InChI=1S/C21H36IN/c1-7-8-9-15(3)20(18(6)23)17(5)21(22)16(4)19-12-10-14(2)11-13-19/h14,16,19H,6-13,23H2,1-5H3/b20-15-,21-17-.
What are the key properties of (3Z)-3-[(Z)-3-iodo-4-(4-methylcyclohexyl)pent-2-en-2-yl]-4-methylocta-1,3-dien-2-amine?
(3Z)-3-[(Z)-3-iodo-4-(4-methylcyclohexyl)pent-2-en-2-yl]-4-methylocta-1,3-dien-2-amine has a molecular weight of 429.43 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(Z)-3-iodo-4-(4-methylcyclohexyl)pent-2-en-2-yl]-4-methylocta-1,3-dien-2-amine is sourced from PubChem (CID 126639725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).