(E)-3-[4-[4-[5-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-3-en-1-yl]pent-2-en-1-amine

C33H49N — CID 67951411

IUPAC(E)-3-[4-[4-[5-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-3-en-1-yl]pent-2-en-1-amine
SMILESCC/C(=C\CN)C1CC=C(C2CCC(C3C=CC=C(C4=CCCCC4)C3)C3CCCCC23)CC1
InChIInChI=1S/C33H49N/c1-2-24(21-22-34)26-15-17-27(18-16-26)30-19-20-31(33-14-7-6-13-32(30)33)29-12-8-11-28(23-29)25-9-4-3-5-10-25/h8-9,11-12,17,21,26,29-33H,2-7,10,13-16,18-20,22-23,34H2,1H3/b24-21+
InChIKeyDBTFUHOLKVRXPC-DARPEHSRSA-N
MW459.76 g/mol
LogP8.84
Rot. Bonds6

About (E)-3-[4-[4-[5-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-3-en-1-yl]pent-2-en-1-amine

(E)-3-[4-[4-[5-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-3-en-1-yl]pent-2-en-1-amine (PubChem CID 67951411) has the molecular formula C33H49N and a molecular weight of 459.76 g/mol. Its IUPAC name is (E)-3-[4-[4-[5-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-3-en-1-yl]pent-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-[4-[4-[5-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-3-en-1-yl]pent-2-en-1-amine
PubChem CID67951411
Molecular FormulaC33H49N
Molecular Weight459.76 g/mol
Exact Mass459.39
IUPAC Name(E)-3-[4-[4-[5-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-3-en-1-yl]pent-2-en-1-amine
SMILESCC/C(=C\CN)C1CC=C(C2CCC(C3C=CC=C(C4=CCCCC4)C3)C3CCCCC23)CC1
InChIInChI=1S/C33H49N/c1-2-24(21-22-34)26-15-17-27(18-16-26)30-19-20-31(33-14-7-6-13-32(30)33)29-12-8-11-28(23-29)25-9-4-3-5-10-25/h8-9,11-12,17,21,26,29-33H,2-7,10,13-16,18-20,22-23,34H2,1H3/b24-21+
InChIKeyDBTFUHOLKVRXPC-DARPEHSRSA-N
XLogP8.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.76
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[4-[5-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-3-en-1-yl]pent-2-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-[5-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-3-en-1-yl]pent-2-en-1-amine?
The IUPAC name of (E)-3-[4-[4-[5-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-3-en-1-yl]pent-2-en-1-amine (CID 67951411) is (E)-3-[4-[4-[5-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-3-en-1-yl]pent-2-en-1-amine.
What is the SMILES notation for (E)-3-[4-[4-[5-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-3-en-1-yl]pent-2-en-1-amine?
The canonical SMILES for (E)-3-[4-[4-[5-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-3-en-1-yl]pent-2-en-1-amine is CC/C(=C\CN)C1CC=C(C2CCC(C3C=CC=C(C4=CCCCC4)C3)C3CCCCC23)CC1.
What is the InChIKey of (E)-3-[4-[4-[5-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-3-en-1-yl]pent-2-en-1-amine?
The InChIKey is DBTFUHOLKVRXPC-DARPEHSRSA-N. The full InChI is InChI=1S/C33H49N/c1-2-24(21-22-34)26-15-17-27(18-16-26)30-19-20-31(33-14-7-6-13-32(30)33)29-12-8-11-28(23-29)25-9-4-3-5-10-25/h8-9,11-12,17,21,26,29-33H,2-7,10,13-16,18-20,22-23,34H2,1H3/b24-21+.
What are the key properties of (E)-3-[4-[4-[5-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-3-en-1-yl]pent-2-en-1-amine?
(E)-3-[4-[4-[5-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-3-en-1-yl]pent-2-en-1-amine has a molecular weight of 459.76 g/mol, XLogP of 8.84, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-[5-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-3-en-1-yl]pent-2-en-1-amine is sourced from PubChem (CID 67951411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).