(2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,3,4-tetrahydronaphthalene

C16H18 — CID 145371649

IUPAC(2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,3,4-tetrahydronaphthalene
SMILESC=C/C=C(\C=C)[C@H]1CCc2ccccc2C1
InChIInChI=1S/C16H18/c1-3-7-13(4-2)16-11-10-14-8-5-6-9-15(14)12-16/h3-9,16H,1-2,10-12H2/b13-7+/t16-/m0/s1
InChIKeySHFQGICPVHFNDZ-UDYBNVKDSA-N
MW210.32 g/mol
LogP4.09
Rot. Bonds3

About (2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,3,4-tetrahydronaphthalene

(2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 145371649) has the molecular formula C16H18 and a molecular weight of 210.32 g/mol. Its IUPAC name is (2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name(2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,3,4-tetrahydronaphthalene
PubChem CID145371649
Molecular FormulaC16H18
Molecular Weight210.32 g/mol
Exact Mass210.14
IUPAC Name(2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,3,4-tetrahydronaphthalene
SMILESC=C/C=C(\C=C)[C@H]1CCc2ccccc2C1
InChIInChI=1S/C16H18/c1-3-7-13(4-2)16-11-10-14-8-5-6-9-15(14)12-16/h3-9,16H,1-2,10-12H2/b13-7+/t16-/m0/s1
InChIKeySHFQGICPVHFNDZ-UDYBNVKDSA-N
XLogP4.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[(3Z)-hexa-1,3,5-trien-2-yl]-1,2,3,4-tetrahydronaphthalene
CID 142076655
[(3E)-hexa-1,3,5-trien-3-yl]cyclopropane
CID 142446147
2-ethenyl-1,2,3,4-tetrahydronaphthalene
CID 18314182
1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;hydrochloride
CID 67808987
2-pent-1-en-2-yl-1,2,3,4-tetrahydronaphthalene
CID 90931605
cyclopentyl(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 65409165
ethane;N-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 143214414
(2S)-2-prop-2-enyl-1,2,3,4-tetrahydronaphthalene
CID 129383765
piperidin-1-yl(1,2,3,4-tetrahydronaphthalen-2-yl)methanimine
CID 65404688
1,3-oxazol-2-yl-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methanone
CID 52951453
tetrabenzylazanium;1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 139892813
(3,5-difluorophenyl)-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 65408772

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of (2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,3,4-tetrahydronaphthalene (CID 145371649) is (2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for (2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for (2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,3,4-tetrahydronaphthalene is C=C/C=C(\C=C)[C@H]1CCc2ccccc2C1.
What is the InChIKey of (2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is SHFQGICPVHFNDZ-UDYBNVKDSA-N. The full InChI is InChI=1S/C16H18/c1-3-7-13(4-2)16-11-10-14-8-5-6-9-15(14)12-16/h3-9,16H,1-2,10-12H2/b13-7+/t16-/m0/s1.
What are the key properties of (2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,3,4-tetrahydronaphthalene?
(2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 210.32 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 145371649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).